ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate

C28H26F6N2O6 — CID 140633365

IUPACethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)N(O)C(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H26F6N2O6/c1-3-40-24(37)18(2)35-25(38)36(39)26(17-19-9-5-4-6-10-19,20-11-7-13-22(15-20)41-27(29,30)31)21-12-8-14-23(16-21)42-28(32,33)34/h4-16,18,39H,3,17H2,1-2H3,(H,35,38)/t18-/m0/s1
InChIKeyCDPQZDWOCVEGHM-SFHVURJKSA-N
MW600.51 g/mol
LogP6.32
Rot. Bonds10

About ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate

ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate (PubChem CID 140633365) has the molecular formula C28H26F6N2O6 and a molecular weight of 600.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate
PubChem CID140633365
Molecular FormulaC28H26F6N2O6
Molecular Weight600.51 g/mol
Exact Mass600.17
IUPAC Nameethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)N(O)C(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H26F6N2O6/c1-3-40-24(37)18(2)35-25(38)36(39)26(17-19-9-5-4-6-10-19,20-11-7-13-22(15-20)41-27(29,30)31)21-12-8-14-23(16-21)42-28(32,33)34/h4-16,18,39H,3,17H2,1-2H3,(H,35,38)/t18-/m0/s1
InChIKeyCDPQZDWOCVEGHM-SFHVURJKSA-N
XLogP6.32
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.51
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
CID 59458834
3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 59192639
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butan-1-amine
CID 123725264
2-amino-N-methyl-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 120594434
3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
1-[1-(5-hydroxy-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylurea
CID 143473954
4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 24952899
3-methoxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192939
3-fluoro-5-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 59192902
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate (CID 140633365) is ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)N(O)C(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate?
The InChIKey is CDPQZDWOCVEGHM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26F6N2O6/c1-3-40-24(37)18(2)35-25(38)36(39)26(17-19-9-5-4-6-10-19,20-11-7-13-22(15-20)41-27(29,30)31)21-12-8-14-23(16-21)42-28(32,33)34/h4-16,18,39H,3,17H2,1-2H3,(H,35,38)/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate?
ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate has a molecular weight of 600.51 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[hydroxy-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoate is sourced from PubChem (CID 140633365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).