N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide

C29H30F6N2O2 — CID 23502852

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
SMILESCCCCCC(O)c1cc(-c2ccccc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H30F6N2O2/c1-4-5-6-11-26(38)25-15-23(22-10-8-7-9-18(22)2)24(16-36-25)27(39)37(3)17-19-12-20(28(30,31)32)14-21(13-19)29(33,34)35/h7-10,12-16,26,38H,4-6,11,17H2,1-3H3
InChIKeyHHMHGARIUNSEAG-UHFFFAOYSA-N
MW552.56 g/mol
LogP7.98
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (PubChem CID 23502852) has the molecular formula C29H30F6N2O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
PubChem CID23502852
Molecular FormulaC29H30F6N2O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
SMILESCCCCCC(O)c1cc(-c2ccccc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C29H30F6N2O2/c1-4-5-6-11-26(38)25-15-23(22-10-8-7-9-18(22)2)24(16-36-25)27(39)37(3)17-19-12-20(28(30,31)32)14-21(13-19)29(33,34)35/h7-10,12-16,26,38H,4-6,11,17H2,1-3H3
InChIKeyHHMHGARIUNSEAG-UHFFFAOYSA-N
XLogP7.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (CID 23502852) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is CCCCCC(O)c1cc(-c2ccccc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The InChIKey is HHMHGARIUNSEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N2O2/c1-4-5-6-11-26(38)25-15-23(22-10-8-7-9-18(22)2)24(16-36-25)27(39)37(3)17-19-12-20(28(30,31)32)14-21(13-19)29(33,34)35/h7-10,12-16,26,38H,4-6,11,17H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-hydroxyhexyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 23502852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).