N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide

C28H33ClFN5O3 — CID 175154796

IUPACN-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2Cl)c(F)cn1)c1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C28H33ClFN5O3/c29-23-9-8-20(38-12-10-19-7-4-11-37-17-19)14-21(23)22-15-25(31-16-24(22)30)33-28(36)27-32-26(34-35-27)13-18-5-2-1-3-6-18/h8-9,14-16,18-19H,1-7,10-13,17H2,(H,31,33,36)(H,32,34,35)
InChIKeyODDJMNDYRVVXQO-UHFFFAOYSA-N
MW542.06 g/mol
LogP6.23
Rot. Bonds9

About N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide

N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 175154796) has the molecular formula C28H33ClFN5O3 and a molecular weight of 542.06 g/mol. Its IUPAC name is N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID175154796
Molecular FormulaC28H33ClFN5O3
Molecular Weight542.06 g/mol
Exact Mass541.23
IUPAC NameN-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2Cl)c(F)cn1)c1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C28H33ClFN5O3/c29-23-9-8-20(38-12-10-19-7-4-11-37-17-19)14-21(23)22-15-25(31-16-24(22)30)33-28(36)27-32-26(34-35-27)13-18-5-2-1-3-6-18/h8-9,14-16,18-19H,1-7,10-13,17H2,(H,31,33,36)(H,32,34,35)
InChIKeyODDJMNDYRVVXQO-UHFFFAOYSA-N
XLogP6.23
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-4-[2-fluoro-5-[2-(oxan-3-yl)ethoxy]phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 175151082
5-(cyclohexylmethyl)-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 175359483
N-[5-chloro-4-[5-(4-ethyl-4-hydroxyhexoxy)-2-fluorophenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658795
N-[6-[2-chloro-5-(oxan-4-ylmethoxy)phenyl]pyrimidin-4-yl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658627
5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 154659051
N-[5-chloro-4-[5-(5-hydroxy-5-methylhexoxy)-2-methylphenyl]-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658594
5-benzyl-N-[6-[5-[2-(oxan-3-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 175151125
N-[4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 154659060
5-(cyclopentylmethyl)-N-[4-[5-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658659
N-[5-chloro-4-[2-chloro-5-(4-ethyl-4-hydroxyhexoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658748
5-benzyl-N-[6-[5-[2-(oxan-4-yl)ethoxy]-2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 154659010
5-[(2,5-difluorophenyl)methyl]-N-[4-[2-methyl-5-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658559

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 175154796) is N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide is O=C(Nc1cc(-c2cc(OCCC3CCCOC3)ccc2Cl)c(F)cn1)c1n[nH]c(CC2CCCCC2)n1.
What is the InChIKey of N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is ODDJMNDYRVVXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O3/c29-23-9-8-20(38-12-10-19-7-4-11-37-17-19)14-21(23)22-15-25(31-16-24(22)30)33-28(36)27-32-26(34-35-27)13-18-5-2-1-3-6-18/h8-9,14-16,18-19H,1-7,10-13,17H2,(H,31,33,36)(H,32,34,35).
What are the key properties of N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide?
N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-5-[2-(oxan-3-yl)ethoxy]phenyl]-5-fluoro-2-pyridinyl]-5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175154796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).