(3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide

C31H32ClF3N2O3 — CID 146506569

IUPAC(3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide
SMILESCC(C)[C@H](NC(=O)C(NC(=O)CC(c1ccccc1)c1cccc(Cl)c1)[C@@H](C)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C31H32ClF3N2O3/c1-19(2)27(29(39)31(33,34)35)37-30(40)28(20(3)21-11-6-4-7-12-21)36-26(38)18-25(22-13-8-5-9-14-22)23-15-10-16-24(32)17-23/h4-17,19-20,25,27-28H,18H2,1-3H3,(H,36,38)(H,37,40)/t20-,25?,27-,28?/m0/s1
InChIKeySBEAIYNRMQFASN-KINFXGQSSA-N
MW573.06 g/mol
LogP6.42
Rot. Bonds11

About (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide

(3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide (PubChem CID 146506569) has the molecular formula C31H32ClF3N2O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide.

Molecular Properties

Compound Name(3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide
PubChem CID146506569
Molecular FormulaC31H32ClF3N2O3
Molecular Weight573.06 g/mol
Exact Mass572.21
IUPAC Name(3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide
SMILESCC(C)[C@H](NC(=O)C(NC(=O)CC(c1ccccc1)c1cccc(Cl)c1)[C@@H](C)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C31H32ClF3N2O3/c1-19(2)27(29(39)31(33,34)35)37-30(40)28(20(3)21-11-6-4-7-12-21)36-26(38)18-25(22-13-8-5-9-14-22)23-15-10-16-24(32)17-23/h4-17,19-20,25,27-28H,18H2,1-3H3,(H,36,38)(H,37,40)/t20-,25?,27-,28?/m0/s1
InChIKeySBEAIYNRMQFASN-KINFXGQSSA-N
XLogP6.42
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.06
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide with MolForge

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Related Compounds

3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide
CID 148575511
4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 122689454
3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
CID 175162156
4-[[2-[[3-(3,4-dichlorophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 134280757
(2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
CID 122508347
(4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 146568808
3-(3-chlorophenyl)-N-(2-methoxyethyl)-3-phenylpropanamide
CID 45193216
(3S)-3-(3-chlorophenyl)-3-phenylpropanamide
CID 125467279
(2S)-2-(3,5-dichlorophenoxy)-N-[2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide
CID 146506555
3-(3-chlorophenyl)butanoic acid
CID 71683749
(3S)-3-acetamido-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-phenylpropanamide
CID 9164771
3-chloro-N-[(2S)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]benzamide
CID 145361339

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide?
The IUPAC name of (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide (CID 146506569) is (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide.
What is the SMILES notation for (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide?
The canonical SMILES for (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide is CC(C)[C@H](NC(=O)C(NC(=O)CC(c1ccccc1)c1cccc(Cl)c1)[C@@H](C)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide?
The InChIKey is SBEAIYNRMQFASN-KINFXGQSSA-N. The full InChI is InChI=1S/C31H32ClF3N2O3/c1-19(2)27(29(39)31(33,34)35)37-30(40)28(20(3)21-11-6-4-7-12-21)36-26(38)18-25(22-13-8-5-9-14-22)23-15-10-16-24(32)17-23/h4-17,19-20,25,27-28H,18H2,1-3H3,(H,36,38)(H,37,40)/t20-,25?,27-,28?/m0/s1.
What are the key properties of (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide?
(3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide has a molecular weight of 573.06 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide is sourced from PubChem (CID 146506569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).