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

C29H30F6N2O3 — CID 164611559

IUPAC(2S)-N-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NC3CCCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C29H30F6N2O3/c1-18-7-9-19(10-8-18)23-17-27(29(33,34)35,37-26(39)24(23)25(38)36-21-5-2-3-6-21)20-11-13-22(14-12-20)40-16-4-15-28(30,31)32/h7-14,21H,2-6,15-17H2,1H3,(H,36,38)(H,37,39)/t27-/m0/s1
InChIKeySQVSECDLCXZASP-MHZLTWQESA-N
MW568.56 g/mol
LogP6.51
Rot. Bonds8

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

(2S)-N-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 164611559) has the molecular formula C29H30F6N2O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-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-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID164611559
Molecular FormulaC29H30F6N2O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Name(2S)-N-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NC3CCCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C29H30F6N2O3/c1-18-7-9-19(10-8-18)23-17-27(29(33,34)35,37-26(39)24(23)25(38)36-21-5-2-3-6-21)20-11-13-22(14-12-20)40-16-4-15-28(30,31)32/h7-14,21H,2-6,15-17H2,1H3,(H,36,38)(H,37,39)/t27-/m0/s1
InChIKeySQVSECDLCXZASP-MHZLTWQESA-N
XLogP6.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 56.51
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-cyclopentyl-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-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 164611559) is (2S)-N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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)NC3CCCC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of (2S)-N-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is SQVSECDLCXZASP-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30F6N2O3/c1-18-7-9-19(10-8-18)23-17-27(29(33,34)35,37-26(39)24(23)25(38)36-21-5-2-3-6-21)20-11-13-22(14-12-20)40-16-4-15-28(30,31)32/h7-14,21H,2-6,15-17H2,1H3,(H,36,38)(H,37,39)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
(2S)-N-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 568.56 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 164611559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).