3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide

C31H31ClF3NO3 — CID 148575511

IUPAC3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide
SMILESCC(C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1cccc(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C31H31ClF3NO3/c1-20(2)25(30(39)31(33,34)35)18-28(37)27(16-21-10-5-3-6-11-21)36-29(38)19-26(22-12-7-4-8-13-22)23-14-9-15-24(32)17-23/h3-15,17,20,25-27H,16,18-19H2,1-2H3,(H,36,38)/t25-,26?,27-/m0/s1
InChIKeyMXSFXROPEYNWNB-LLOGBAKRSA-N
MW558.04 g/mol
LogP6.95
Rot. Bonds12

About 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide

3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide (PubChem CID 148575511) has the molecular formula C31H31ClF3NO3 and a molecular weight of 558.04 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide
PubChem CID148575511
Molecular FormulaC31H31ClF3NO3
Molecular Weight558.04 g/mol
Exact Mass557.19
IUPAC Name3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide
SMILESCC(C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1cccc(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C31H31ClF3NO3/c1-20(2)25(30(39)31(33,34)35)18-28(37)27(16-21-10-5-3-6-11-21)36-29(38)19-26(22-12-7-4-8-13-22)23-14-9-15-24(32)17-23/h3-15,17,20,25-27H,16,18-19H2,1-2H3,(H,36,38)/t25-,26?,27-/m0/s1
InChIKeyMXSFXROPEYNWNB-LLOGBAKRSA-N
XLogP6.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.04
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide with MolForge

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Related Compounds

(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
(4S,7S)-7-[[2-(3-chlorophenoxy)acetyl]amino]-2,2-difluoro-3,6-dioxo-8-phenyl-N-(2-phenylethyl)-4-propan-2-yloctanamide
CID 161064366
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
(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
tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate
CID 158691043
(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
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
2-[[3-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 146568519
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
(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid
CID 167455419
N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67616558
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide?
The IUPAC name of 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) is 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide.
What is the SMILES notation for 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide?
The canonical SMILES for 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide is CC(C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1cccc(Cl)c1)C(=O)C(F)(F)F.
What is the InChIKey of 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide?
The InChIKey is MXSFXROPEYNWNB-LLOGBAKRSA-N. The full InChI is InChI=1S/C31H31ClF3NO3/c1-20(2)25(30(39)31(33,34)35)18-28(37)27(16-21-10-5-3-6-11-21)36-29(38)19-26(22-12-7-4-8-13-22)23-14-9-15-24(32)17-23/h3-15,17,20,25-27H,16,18-19H2,1-2H3,(H,36,38)/t25-,26?,27-/m0/s1.
What are the key properties of 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide?
3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide has a molecular weight of 558.04 g/mol, XLogP of 6.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide is sourced from PubChem (CID 148575511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).