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

C31H31Cl2F3N2O4 — CID 122521874

IUPAC3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C31H31Cl2F3N2O4/c1-18(2)27(28(39)31(34,35)36)38-30(41)26(17-20-5-4-6-23(33)15-20)37-29(40)25(16-19-7-11-22(32)12-8-19)21-9-13-24(42-3)14-10-21/h4-15,18,25-27H,16-17H2,1-3H3,(H,37,40)(H,38,41)/t25?,26-,27-/m0/s1
InChIKeyFMATVIASSZRZAC-DCYPJBMNSA-N
MW623.50 g/mol
LogP6.33
Rot. Bonds12

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

3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide (PubChem CID 122521874) has the molecular formula C31H31Cl2F3N2O4 and a molecular weight of 623.50 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide
PubChem CID122521874
Molecular FormulaC31H31Cl2F3N2O4
Molecular Weight623.50 g/mol
Exact Mass622.16
IUPAC Name3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C31H31Cl2F3N2O4/c1-18(2)27(28(39)31(34,35)36)38-30(41)26(17-20-5-4-6-23(33)15-20)37-29(40)25(16-19-7-11-22(32)12-8-19)21-9-13-24(42-3)14-10-21/h4-15,18,25-27H,16-17H2,1-3H3,(H,37,40)(H,38,41)/t25?,26-,27-/m0/s1
InChIKeyFMATVIASSZRZAC-DCYPJBMNSA-N
XLogP6.33
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 ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 44330119
CID 44330119
CID 56666701
CID 56666701
CID 137364784
CID 137364784
CID 137364793
CID 137364793
CID 137364800
CID 137364800
CID 137364899
CID 137364899
CID 137364902
CID 137364902
CID 137364936
CID 137364936
CID 137364944
CID 137364944
CID 137364973
CID 137364973
CID 137365529
CID 137365529
CID 137365568
CID 137365568

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide (CID 122521874) is 3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide is COc1ccc(C(Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide?
The InChIKey is FMATVIASSZRZAC-DCYPJBMNSA-N. The full InChI is InChI=1S/C31H31Cl2F3N2O4/c1-18(2)27(28(39)31(34,35)36)38-30(41)26(17-20-5-4-6-23(33)15-20)37-29(40)25(16-19-7-11-22(32)12-8-19)21-9-13-24(42-3)14-10-21/h4-15,18,25-27H,16-17H2,1-3H3,(H,37,40)(H,38,41)/t25?,26-,27-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide?
3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide has a molecular weight of 623.50 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-2-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 122521874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).