(2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C28H26F6N4O3 — CID 164625383

IUPAC(2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccn(C)n3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H26F6N4O3/c1-17-4-6-18(7-5-17)21-16-26(28(32,33)34,19-8-10-20(11-9-19)41-15-3-13-27(29,30)31)36-25(40)23(21)24(39)35-22-12-14-38(2)37-22/h4-12,14H,3,13,15-16H2,1-2H3,(H,36,40)(H,35,37,39)/t26-/m0/s1
InChIKeyVAZSSLSQCVDHAA-SANMLTNESA-N
MW580.53 g/mol
LogP5.82
Rot. Bonds8

About (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

(2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 164625383) has the molecular formula C28H26F6N4O3 and a molecular weight of 580.53 g/mol. Its IUPAC name is (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID164625383
Molecular FormulaC28H26F6N4O3
Molecular Weight580.53 g/mol
Exact Mass580.19
IUPAC Name(2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccn(C)n3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H26F6N4O3/c1-17-4-6-18(7-5-17)21-16-26(28(32,33)34,19-8-10-20(11-9-19)41-15-3-13-27(29,30)31)36-25(40)23(21)24(39)35-22-12-14-38(2)37-22/h4-12,14H,3,13,15-16H2,1-2H3,(H,36,40)(H,35,37,39)/t26-/m0/s1
InChIKeyVAZSSLSQCVDHAA-SANMLTNESA-N
XLogP5.82
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
CID 118560399
(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44232172
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 118362563
N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560394
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-(oxetan-3-yloxy)phenyl]acetamide
CID 118560543
2-[4-(3,3-difluorocyclobutyl)oxyphenyl]-N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 118560613
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide
CID 126740697
(5r,7s)-5-(4-Ethylphenyl)-N-(4-Methoxybenzyl)-7-(Trifluoromethyl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 135567079
N-{1-[1-(3,4-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
CID 24791072
N-{1-[1-(4-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide
CID 24817387
(5R,7S)-N-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136234643

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 164625383) is (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)Nc3ccn(C)n3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is VAZSSLSQCVDHAA-SANMLTNESA-N. The full InChI is InChI=1S/C28H26F6N4O3/c1-17-4-6-18(7-5-17)21-16-26(28(32,33)34,19-8-10-20(11-9-19)41-15-3-13-27(29,30)31)36-25(40)23(21)24(39)35-22-12-14-38(2)37-22/h4-12,14H,3,13,15-16H2,1-2H3,(H,36,40)(H,35,37,39)/t26-/m0/s1.
What are the key properties of (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
(2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 580.53 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylphenyl)-N-(1-methylpyrazol-3-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 164625383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).