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

C31H30Cl3F3N2O4 — CID 122508337

IUPAC(2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-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](Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H30Cl3F3N2O4/c1-17(2)28(29(41)31(35,36)37)39-30(42)26(14-18-5-4-6-21(32)13-18)38-27(40)16-23(19-7-10-22(43-3)11-8-19)20-9-12-24(33)25(34)15-20/h4-13,15,17,23,26,28H,14,16H2,1-3H3,(H,38,40)(H,39,42)/t23?,26-,28-/m0/s1
InChIKeyASFGXSFMWGHXLY-IYNMMGGUSA-N
MW657.94 g/mol
LogP7.18
Rot. Bonds12

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

(2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (PubChem CID 122508337) has the molecular formula C31H30Cl3F3N2O4 and a molecular weight of 657.94 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
PubChem CID122508337
Molecular FormulaC31H30Cl3F3N2O4
Molecular Weight657.94 g/mol
Exact Mass656.12
IUPAC Name(2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-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](Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H30Cl3F3N2O4/c1-17(2)28(29(41)31(35,36)37)39-30(42)26(14-18-5-4-6-21(32)13-18)38-27(40)16-23(19-7-10-22(43-3)11-8-19)20-9-12-24(33)25(34)15-20/h4-13,15,17,23,26,28H,14,16H2,1-3H3,(H,38,40)(H,39,42)/t23?,26-,28-/m0/s1
InChIKeyASFGXSFMWGHXLY-IYNMMGGUSA-N
XLogP7.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

CID 56666701
CID 56666701
CID 137364784
CID 137364784
CID 137364899
CID 137364899
CID 137365529
CID 137365529
CID 137365564
CID 137365564
CID 137365724
CID 137365724
CID 137365874
CID 137365874
CID 137365882
CID 137365882
CID 162369442
CID 162369442
CID 6363610
CID 6363610
CID 44354055
CID 44354055
CID 168276639
CID 168276639

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The IUPAC name of (2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (CID 122508337) is (2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-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-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The canonical SMILES for (2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-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](Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The InChIKey is ASFGXSFMWGHXLY-IYNMMGGUSA-N. The full InChI is InChI=1S/C31H30Cl3F3N2O4/c1-17(2)28(29(41)31(35,36)37)39-30(42)26(14-18-5-4-6-21(32)13-18)38-27(40)16-23(19-7-10-22(43-3)11-8-19)20-9-12-24(33)25(34)15-20/h4-13,15,17,23,26,28H,14,16H2,1-3H3,(H,38,40)(H,39,42)/t23?,26-,28-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
(2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide has a molecular weight of 657.94 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-2-[[3-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is sourced from PubChem (CID 122508337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).