(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C25H21ClF3N3O6 — CID 59062624

IUPAC(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClF3N3O6/c26-17-5-9-19(10-6-17)32(24(37)31-18-7-11-20(12-8-18)38-25(27,28)29)14-15-1-3-16(4-2-15)22(34)30-13-21(33)23(35)36/h1-12,21,33H,13-14H2,(H,30,34)(H,31,37)(H,35,36)/t21-/m1/s1
InChIKeyGGEMNNZPSZNPIW-OAQYLSRUSA-N
MW551.91 g/mol
LogP4.65
Rot. Bonds9

About (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062624) has the molecular formula C25H21ClF3N3O6 and a molecular weight of 551.91 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID59062624
Molecular FormulaC25H21ClF3N3O6
Molecular Weight551.91 g/mol
Exact Mass551.11
IUPAC Name(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClF3N3O6/c26-17-5-9-19(10-6-17)32(24(37)31-18-7-11-20(12-8-18)38-25(27,28)29)14-15-1-3-16(4-2-15)22(34)30-13-21(33)23(35)36/h1-12,21,33H,13-14H2,(H,30,34)(H,31,37)(H,35,36)/t21-/m1/s1
InChIKeyGGEMNNZPSZNPIW-OAQYLSRUSA-N
XLogP4.65
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.91
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67489131
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23396033
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062563
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid)
CID 11981550
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol
CID 67484817
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10348747
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane
CID 158814604
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;ethoxyethane
CID 67484641
(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062525

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062624) is (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is GGEMNNZPSZNPIW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21ClF3N3O6/c26-17-5-9-19(10-6-17)32(24(37)31-18-7-11-20(12-8-18)38-25(27,28)29)14-15-1-3-16(4-2-15)22(34)30-13-21(33)23(35)36/h1-12,21,33H,13-14H2,(H,30,34)(H,31,37)(H,35,36)/t21-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 551.91 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).