3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide

C32H36ClF3N4O4 — CID 145361373

IUPAC3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide
SMILESCOc1ccc(C(NC(=O)C(Cc2cccc(Cl)c2)NC(=O)CCc2ccccn2)C(=O)N[C@H](CC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H36ClF3N4O4/c1-20(2)27(19-32(34,35)36)39-31(43)29(22-10-13-25(44-3)14-11-22)40-30(42)26(18-21-7-6-8-23(33)17-21)38-28(41)15-12-24-9-4-5-16-37-24/h4-11,13-14,16-17,20,26-27,29H,12,15,18-19H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)/t26?,27-,29?/m1/s1
InChIKeyLLLNPKCIACGZCF-LMHJGLQKSA-N
MW633.11 g/mol
LogP5.35
Rot. Bonds14

About 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide

3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide (PubChem CID 145361373) has the molecular formula C32H36ClF3N4O4 and a molecular weight of 633.11 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide
PubChem CID145361373
Molecular FormulaC32H36ClF3N4O4
Molecular Weight633.11 g/mol
Exact Mass632.24
IUPAC Name3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide
SMILESCOc1ccc(C(NC(=O)C(Cc2cccc(Cl)c2)NC(=O)CCc2ccccn2)C(=O)N[C@H](CC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H36ClF3N4O4/c1-20(2)27(19-32(34,35)36)39-31(43)29(22-10-13-25(44-3)14-11-22)40-30(42)26(18-21-7-6-8-23(33)17-21)38-28(41)15-12-24-9-4-5-16-37-24/h4-11,13-14,16-17,20,26-27,29H,12,15,18-19H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)/t26?,27-,29?/m1/s1
InChIKeyLLLNPKCIACGZCF-LMHJGLQKSA-N
XLogP5.35
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.11
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide with MolForge

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Related Compounds

N-[2-[[3-(3-chlorophenyl)-1-[[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
CID 137364935
[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 137365982
N-[3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137364800
N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(1S)-1-cyclobutyl-3,3-difluoro-2,4-dioxo-4-(2,2,2-trifluoroethylamino)butyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 137364836
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365529
2-[[6-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]oxy]acetic acid
CID 137365641
3-chloro-N-[3-(3-fluorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 145361298
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
N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-3-chlorobenzamide
CID 137365628
N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 159521023
tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate
CID 137365757
tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate
CID 137365718

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide (CID 145361373) is 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide is COc1ccc(C(NC(=O)C(Cc2cccc(Cl)c2)NC(=O)CCc2ccccn2)C(=O)N[C@H](CC(F)(F)F)C(C)C)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide?
The InChIKey is LLLNPKCIACGZCF-LMHJGLQKSA-N. The full InChI is InChI=1S/C32H36ClF3N4O4/c1-20(2)27(19-32(34,35)36)39-31(43)29(22-10-13-25(44-3)14-11-22)40-30(42)26(18-21-7-6-8-23(33)17-21)38-28(41)15-12-24-9-4-5-16-37-24/h4-11,13-14,16-17,20,26-27,29H,12,15,18-19H2,1-3H3,(H,38,41)(H,39,43)(H,40,42)/t26?,27-,29?/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide?
3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide has a molecular weight of 633.11 g/mol, XLogP of 5.35, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]amino]ethyl]-2-(3-pyridin-2-ylpropanoylamino)propanamide is sourced from PubChem (CID 145361373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).