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

C26H31F4N3O2 — CID 167631600

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccn2)C2(C(F)(F)F)CC2)N(C)C)cc1F
InChIInChI=1S/C26H31F4N3O2/c1-4-23(34)19-9-8-17(14-21(19)27)13-18(33(2)3)16-32-24(35)15-20(22-7-5-6-12-31-22)25(10-11-25)26(28,29)30/h5-9,12,14,18,20H,4,10-11,13,15-16H2,1-3H3,(H,32,35)/t18-,20-/m0/s1
InChIKeyLSXKFXKJMQWYCH-ICSRJNTNSA-N
MW493.55 g/mol
LogP4.92
Rot. Bonds11

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

(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (PubChem CID 167631600) has the molecular formula C26H31F4N3O2 and a molecular weight of 493.55 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
PubChem CID167631600
Molecular FormulaC26H31F4N3O2
Molecular Weight493.55 g/mol
Exact Mass493.24
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
SMILESCCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccn2)C2(C(F)(F)F)CC2)N(C)C)cc1F
InChIInChI=1S/C26H31F4N3O2/c1-4-23(34)19-9-8-17(14-21(19)27)13-18(33(2)3)16-32-24(35)15-20(22-7-5-6-12-31-22)25(10-11-25)26(28,29)30/h5-9,12,14,18,20H,4,10-11,13,15-16H2,1-3H3,(H,32,35)/t18-,20-/m0/s1
InChIKeyLSXKFXKJMQWYCH-ICSRJNTNSA-N
XLogP4.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025519
4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025323
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 167539142
N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 175526140
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 165405456
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(furan-3-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025468
(3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167668016
(3S)-N-[(2S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 166025401
3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(5-fluoro-2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
CID 167580217
5-[(2S)-3-amino-2-(dimethylamino)propyl]-1,3-dihydroindol-2-one;N-[(2S)-2-(dimethylamino)-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]-3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyrimidin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167657173
N-[2-(dimethylamino)-3-(1H-indazol-5-yl)propyl]-3-(2-methyl-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 174189229

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide (CID 167631600) is (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccn2)C2(C(F)(F)F)CC2)N(C)C)cc1F.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
The InChIKey is LSXKFXKJMQWYCH-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H31F4N3O2/c1-4-23(34)19-9-8-17(14-21(19)27)13-18(33(2)3)16-32-24(35)15-20(22-7-5-6-12-31-22)25(10-11-25)26(28,29)30/h5-9,12,14,18,20H,4,10-11,13,15-16H2,1-3H3,(H,32,35)/t18-,20-/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide has a molecular weight of 493.55 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide is sourced from PubChem (CID 167631600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).