5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide

C26H22ClF3N4O3 — CID 166635904

IUPAC5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NC3CC3)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H22ClF3N4O3/c1-14(23(35)34-20-7-8-22(27)21(11-20)26(28,29)30)32-24(36)16-4-2-3-15(9-16)17-10-18(13-31-12-17)25(37)33-19-5-6-19/h2-4,7-14,19H,5-6H2,1H3,(H,32,36)(H,33,37)(H,34,35)/t14-/m0/s1
InChIKeyVPATYCSPMLXMIW-AWEZNQCLSA-N
MW530.93 g/mol
LogP5.07
Rot. Bonds7

About 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide

5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide (PubChem CID 166635904) has the molecular formula C26H22ClF3N4O3 and a molecular weight of 530.93 g/mol. Its IUPAC name is 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide
PubChem CID166635904
Molecular FormulaC26H22ClF3N4O3
Molecular Weight530.93 g/mol
Exact Mass530.13
IUPAC Name5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NC3CC3)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H22ClF3N4O3/c1-14(23(35)34-20-7-8-22(27)21(11-20)26(28,29)30)32-24(36)16-4-2-3-15(9-16)17-10-18(13-31-12-17)25(37)33-19-5-6-19/h2-4,7-14,19H,5-6H2,1H3,(H,32,36)(H,33,37)(H,34,35)/t14-/m0/s1
InChIKeyVPATYCSPMLXMIW-AWEZNQCLSA-N
XLogP5.07
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N,N-diethylpyridine-3-carboxamide
CID 166627297
2-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclopropylpropanamide
CID 43082548
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-cyclopropylpyridine-2,4-dicarboxamide
CID 109078576
N-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-4-[6-(methanesulfonamido)-3-pyridinyl]benzamide
CID 166633459
N-cyclopropyl-5-(4-phenylphenyl)pyridine-3-carboxamide
CID 42845850
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 46321552
5-[4-[4-[4-chloro-3-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]phenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 122394904
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CID 25239194
N-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 39819250
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
N-[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42904742
5-[4-[[(3R,5R)-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 166635433

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide?
The IUPAC name of 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide (CID 166635904) is 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide?
The canonical SMILES for 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide is C[C@H](NC(=O)c1cccc(-c2cncc(C(=O)NC3CC3)c2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide?
The InChIKey is VPATYCSPMLXMIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H22ClF3N4O3/c1-14(23(35)34-20-7-8-22(27)21(11-20)26(28,29)30)32-24(36)16-4-2-3-15(9-16)17-10-18(13-31-12-17)25(37)33-19-5-6-19/h2-4,7-14,19H,5-6H2,1H3,(H,32,36)(H,33,37)(H,34,35)/t14-/m0/s1.
What are the key properties of 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide?
5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide has a molecular weight of 530.93 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamoyl]phenyl]-N-cyclopropylpyridine-3-carboxamide is sourced from PubChem (CID 166635904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).