N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

C17H13ClF3N3O2 — CID 45487832

IUPACN-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIInChI=1S/C17H13ClF3N3O2/c18-14-7-11(8-22)1-2-12(14)9-24-16(25)13-3-4-15(23-10-13)26-6-5-17(19,20)21/h1-4,7,10H,5-6,9H2,(H,24,25)
InChIKeyKOSGUSSHLPNFHN-UHFFFAOYSA-N
MW383.76 g/mol
LogP3.87
Rot. Bonds6

About N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 45487832) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID45487832
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC NameN-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIInChI=1S/C17H13ClF3N3O2/c18-14-7-11(8-22)1-2-12(14)9-24-16(25)13-3-4-15(23-10-13)26-6-5-17(19,20)21/h1-4,7,10H,5-6,9H2,(H,24,25)
InChIKeyKOSGUSSHLPNFHN-UHFFFAOYSA-N
XLogP3.87
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 45487832) is N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is N#Cc1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is KOSGUSSHLPNFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c18-14-7-11(8-22)1-2-12(14)9-24-16(25)13-3-4-15(23-10-13)26-6-5-17(19,20)21/h1-4,7,10H,5-6,9H2,(H,24,25).
What are the key properties of N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 383.76 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-cyanophenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 45487832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).