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

C27H26F6N2O3 — CID 71581583

IUPAC(2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NC3CC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C27H26F6N2O3/c1-16-3-5-17(6-4-16)21-15-25(27(31,32)33,35-24(37)22(21)23(36)34-19-9-10-19)18-7-11-20(12-8-18)38-14-2-13-26(28,29)30/h3-8,11-12,19H,2,9-10,13-15H2,1H3,(H,34,36)(H,35,37)/t25-/m0/s1
InChIKeyAGVPRSKJBAHSEV-VWLOTQADSA-N
MW540.50 g/mol
LogP5.73
Rot. Bonds8

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

(2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 71581583) has the molecular formula C27H26F6N2O3 and a molecular weight of 540.50 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID71581583
Molecular FormulaC27H26F6N2O3
Molecular Weight540.50 g/mol
Exact Mass540.18
IUPAC Name(2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NC3CC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C27H26F6N2O3/c1-16-3-5-17(6-4-16)21-15-25(27(31,32)33,35-24(37)22(21)23(36)34-19-9-10-19)18-7-11-20(12-8-18)38-14-2-13-26(28,29)30/h3-8,11-12,19H,2,9-10,13-15H2,1H3,(H,34,36)(H,35,37)/t25-/m0/s1
InChIKeyAGVPRSKJBAHSEV-VWLOTQADSA-N
XLogP5.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 71581583) is (2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)NC3CC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of (2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is AGVPRSKJBAHSEV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26F6N2O3/c1-16-3-5-17(6-4-16)21-15-25(27(31,32)33,35-24(37)22(21)23(36)34-19-9-10-19)18-7-11-20(12-8-18)38-14-2-13-26(28,29)30/h3-8,11-12,19H,2,9-10,13-15H2,1H3,(H,34,36)(H,35,37)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
(2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 71581583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).