(2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

C31H31Cl2F3N2O4 — CID 122508288

IUPAC(2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCOc1ccc(C(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H31Cl2F3N2O4/c1-18(2)28(29(40)31(34,35)36)38-30(41)26(16-19-4-10-22(32)11-5-19)37-27(39)17-25(20-6-12-23(33)13-7-20)21-8-14-24(42-3)15-9-21/h4-15,18,25-26,28H,16-17H2,1-3H3,(H,37,39)(H,38,41)/t25?,26-,28-/m0/s1
InChIKeyMTOFIRRPGKGONF-KKGVWULHSA-N
MW623.50 g/mol
LogP6.52
Rot. Bonds12

About (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

(2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (PubChem CID 122508288) has the molecular formula C31H31Cl2F3N2O4 and a molecular weight of 623.50 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
PubChem CID122508288
Molecular FormulaC31H31Cl2F3N2O4
Molecular Weight623.50 g/mol
Exact Mass622.16
IUPAC Name(2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCOc1ccc(C(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H31Cl2F3N2O4/c1-18(2)28(29(40)31(34,35)36)38-30(41)26(16-19-4-10-22(32)11-5-19)37-27(39)17-25(20-6-12-23(33)13-7-20)21-8-14-24(42-3)15-9-21/h4-15,18,25-26,28H,16-17H2,1-3H3,(H,37,39)(H,38,41)/t25?,26-,28-/m0/s1
InChIKeyMTOFIRRPGKGONF-KKGVWULHSA-N
XLogP6.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.50
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (CID 122508288) is (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is COc1ccc(C(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The InChIKey is MTOFIRRPGKGONF-KKGVWULHSA-N. The full InChI is InChI=1S/C31H31Cl2F3N2O4/c1-18(2)28(29(40)31(34,35)36)38-30(41)26(16-19-4-10-22(32)11-5-19)37-27(39)17-25(20-6-12-23(33)13-7-20)21-8-14-24(42-3)15-9-21/h4-15,18,25-26,28H,16-17H2,1-3H3,(H,37,39)(H,38,41)/t25?,26-,28-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
(2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide has a molecular weight of 623.50 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-[[3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is sourced from PubChem (CID 122508288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).