2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate

C94H86Cl4F12N18O14 — CID 161337430

IUPAC2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate
SMILESCC(N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.CC(N)C(=O)OCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.C[C@H](N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.C[C@H](N)C(=O)OCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/2C24H22ClF3N4O4.2C23H21ClF3N5O3/c2*1-15(29)21(33)35-12-3-13-36-23(34)32(19-8-6-17(7-9-19)24(26,27)28)22-30-11-10-20(31-22)16-4-2-5-18(25)14-16;2*1-14(28)20(33)29-11-12-35-22(34)32(18-7-5-16(6-8-18)23(25,26)27)21-30-10-9-19(31-21)15-3-2-4-17(24)13-15/h2*2,4-11,14-15H,3,12-13,29H2,1H3;2*2-10,13-14H,11-12,28H2,1H3,(H,29,33)/t15-;;14-;/m0.0./s1
InChIKeyVMFKMTYRWBAYDC-QBWZUYMESA-N
MW2061.62 g/mol
LogP19.85
Rot. Bonds30

About 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate

2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate (PubChem CID 161337430) has the molecular formula C94H86Cl4F12N18O14 and a molecular weight of 2061.62 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate
PubChem CID161337430
Molecular FormulaC94H86Cl4F12N18O14
Molecular Weight2061.62 g/mol
Exact Mass2058.51
IUPAC Name2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate
SMILESCC(N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.CC(N)C(=O)OCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.C[C@H](N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.C[C@H](N)C(=O)OCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/2C24H22ClF3N4O4.2C23H21ClF3N5O3/c2*1-15(29)21(33)35-12-3-13-36-23(34)32(19-8-6-17(7-9-19)24(26,27)28)22-30-11-10-20(31-22)16-4-2-5-18(25)14-16;2*1-14(28)20(33)29-11-12-35-22(34)32(18-7-5-16(6-8-18)23(25,26)27)21-30-10-9-19(31-21)15-3-2-4-17(24)13-15/h2*2,4-11,14-15H,3,12-13,29H2,1H3;2*2-10,13-14H,11-12,28H2,1H3,(H,29,33)/t15-;;14-;/m0.0./s1
InChIKeyVMFKMTYRWBAYDC-QBWZUYMESA-N
XLogP19.85
TPSA436.16 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002061.62
LogP ≤ 519.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate with MolForge

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Related Compounds

2-[[2-[2-[2-[2-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-methylamino]-N-[2-[2-[3-[2-[4-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-5-yl]phenyl]piperazin-1-yl]ethoxy]propoxy]ethoxy]ethyl]acetamide
CID 145992249
3-[[(2R)-2-aminopropanoyl]amino]propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 16124548
3-[[4-(3-Chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate
CID 59841813
2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841814
2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 59841815
3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate
CID 59841820
3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051049
methyl 2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate
CID 143433937
methyl (2S)-2-[[2-[2-[N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-(trifluoromethyl)anilino]-2-oxoethoxy]acetyl]amino]propanoate
CID 143433950
3-[5-[3-(N-[4-(3-chlorophenyl)pyrimidin-2-yl]-4-methylanilino)-3-oxopropoxy]pentoxy]propanoic acid;2-(2-hydroxyethylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;methane
CID 157228654
(2S)-2-amino-3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropanoic acid;2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl 2-aminopropanoate;2-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxyethyl (2S)-2-aminopropanoate;2-morpholin-4-ylethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 157996218
7-(3-chloro-2-pyridinyl)-2-[2-(5H-tetrazol-5-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropanamide;N-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]methanesulfonamide;3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N-(2-methoxyethyl)propanamide;3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropan-1-one
CID 158273914

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate (CID 161337430) is 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate is CC(N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.CC(N)C(=O)OCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.C[C@H](N)C(=O)NCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.C[C@H](N)C(=O)OCCCOC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate?
The InChIKey is VMFKMTYRWBAYDC-QBWZUYMESA-N. The full InChI is InChI=1S/2C24H22ClF3N4O4.2C23H21ClF3N5O3/c2*1-15(29)21(33)35-12-3-13-36-23(34)32(19-8-6-17(7-9-19)24(26,27)28)22-30-11-10-20(31-22)16-4-2-5-18(25)14-16;2*1-14(28)20(33)29-11-12-35-22(34)32(18-7-5-16(6-8-18)23(25,26)27)21-30-10-9-19(31-21)15-3-2-4-17(24)13-15/h2*2,4-11,14-15H,3,12-13,29H2,1H3;2*2-10,13-14H,11-12,28H2,1H3,(H,29,33)/t15-;;14-;/m0.0./s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate?
2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate has a molecular weight of 2061.62 g/mol, XLogP of 19.85, 30 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-(2-aminopropanoylamino)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl 2-aminopropanoate;3-[[4-(3-chlorophenyl)pyrimidin-2-yl]-[4-(trifluoromethyl)phenyl]carbamoyl]oxypropyl (2S)-2-aminopropanoate is sourced from PubChem (CID 161337430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).