N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

C27H34F3N3O2 — CID 167662471

IUPACN-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2ccncc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1
InChIInChI=1S/C27H34F3N3O2/c1-5-24(34)21-7-6-20(18(2)14-21)15-22(33(3)4)17-32-25(35)16-23(19-8-12-31-13-9-19)26(10-11-26)27(28,29)30/h6-9,12-14,22-23H,5,10-11,15-17H2,1-4H3,(H,32,35)/t22-,23?/m0/s1
InChIKeyQHKUUJTXPZLBIE-NQCNTLBGSA-N
MW489.58 g/mol
LogP5.09
Rot. Bonds11

About N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide

N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 167662471) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID167662471
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC NameN-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2ccncc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1
InChIInChI=1S/C27H34F3N3O2/c1-5-24(34)21-7-6-20(18(2)14-21)15-22(33(3)4)17-32-25(35)16-23(19-8-12-31-13-9-19)26(10-11-26)27(28,29)30/h6-9,12-14,22-23H,5,10-11,15-17H2,1-4H3,(H,32,35)/t22-,23?/m0/s1
InChIKeyQHKUUJTXPZLBIE-NQCNTLBGSA-N
XLogP5.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
CID 167566287
(3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167668016
(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-(4-fluorophenyl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-(4-fluorophenyl)propanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-4,4-dimethyl-3-pyridin-3-ylpentanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-4,4-dimethyl-3-pyridin-3-ylpentanamide
CID 167601064
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide
CID 166025583
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen
CID 165405593
3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
CID 167580217
(3R)-N-[(2S)-2-(dimethylamino)-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025374
(3R)-N-[(2S)-3-[4-chloro-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-(dimethylamino)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025526
(3S)-N-[(2S)-3-(6-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide
CID 167572361
(3R)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025636
(3S)-N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025397
3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide
CID 167668755

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 167662471) is N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CCC(=O)c1ccc(C[C@@H](CNC(=O)CC(c2ccncc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is QHKUUJTXPZLBIE-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c1-5-24(34)21-7-6-20(18(2)14-21)15-22(33(3)4)17-32-25(35)16-23(19-8-12-31-13-9-19)26(10-11-26)27(28,29)30/h6-9,12-14,22-23H,5,10-11,15-17H2,1-4H3,(H,32,35)/t22-,23?/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 489.58 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 167662471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).