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

C28H28F6N2O3 — CID 164617936

IUPAC(2S)-N-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NC3CCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H28F6N2O3/c1-17-6-8-18(9-7-17)22-16-26(28(32,33)34,36-25(38)23(22)24(37)35-20-4-2-5-20)19-10-12-21(13-11-19)39-15-3-14-27(29,30)31/h6-13,20H,2-5,14-16H2,1H3,(H,35,37)(H,36,38)/t26-/m0/s1
InChIKeyBIAUNQRXZWUVQT-SANMLTNESA-N
MW554.53 g/mol
LogP6.12
Rot. Bonds8

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

(2S)-N-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 164617936) has the molecular formula C28H28F6N2O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is (2S)-N-cyclobutyl-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-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID164617936
Molecular FormulaC28H28F6N2O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Name(2S)-N-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NC3CCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C28H28F6N2O3/c1-17-6-8-18(9-7-17)22-16-26(28(32,33)34,36-25(38)23(22)24(37)35-20-4-2-5-20)19-10-12-21(13-11-19)39-15-3-14-27(29,30)31/h6-13,20H,2-5,14-16H2,1H3,(H,35,37)(H,36,38)/t26-/m0/s1
InChIKeyBIAUNQRXZWUVQT-SANMLTNESA-N
XLogP6.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 56.12
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclobutyl-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-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 164617936) is (2S)-N-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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)NC3CCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of (2S)-N-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is BIAUNQRXZWUVQT-SANMLTNESA-N. The full InChI is InChI=1S/C28H28F6N2O3/c1-17-6-8-18(9-7-17)22-16-26(28(32,33)34,36-25(38)23(22)24(37)35-20-4-2-5-20)19-10-12-21(13-11-19)39-15-3-14-27(29,30)31/h6-13,20H,2-5,14-16H2,1H3,(H,35,37)(H,36,38)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
(2S)-N-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclobutyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 164617936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).