N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

C18H17ClF3N3O2 — CID 67510384

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C18H17ClF3N3O2/c1-10(2)16(26)25-15-8-12(5-6-23-15)17(27)24-9-11-3-4-14(19)13(7-11)18(20,21)22/h3-8,10H,9H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyFHHLQHJOBZHUCU-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.28
Rot. Bonds5

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 67510384) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
PubChem CID67510384
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C18H17ClF3N3O2/c1-10(2)16(26)25-15-8-12(5-6-23-15)17(27)24-9-11-3-4-14(19)13(7-11)18(20,21)22/h3-8,10H,9H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyFHHLQHJOBZHUCU-UHFFFAOYSA-N
XLogP4.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropanoylamino)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 162566186
2-(2-methylpropanoylamino)-N-[[6-(3,3,3-trifluoropropyl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67508766
N-[[5-ethyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 67510188
N-[[4-(2,2-difluorobutoxy)-3-methoxyphenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 162566329
2-(cyclopropanecarbonylamino)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67509417
2-(2-methylpropanoylamino)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 67509985
2-(2-methylpropanoylamino)-N-[[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 87426299
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 109166847
N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 153311479
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]propan-2-amine;pyridine-4-carboxylic acid
CID 159024046
2-amino-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxypropanamide
CID 70925766
2-acetamido-N-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67509581

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 67510384) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is CC(C)C(=O)Nc1cc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The InChIKey is FHHLQHJOBZHUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-10(2)16(26)25-15-8-12(5-6-23-15)17(27)24-9-11-3-4-14(19)13(7-11)18(20,21)22/h3-8,10H,9H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 399.80 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 67510384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).