1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide

C17H21ClFN5O2 — CID 45250095

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide
SMILESO=C(NCCO)c1cn(C2CCCN(Cc3c(F)cccc3Cl)C2)nn1
InChIInChI=1S/C17H21ClFN5O2/c18-14-4-1-5-15(19)13(14)10-23-7-2-3-12(9-23)24-11-16(21-22-24)17(26)20-6-8-25/h1,4-5,11-12,25H,2-3,6-10H2,(H,20,26)
InChIKeyGSRCKCBKXQFQRC-UHFFFAOYSA-N
MW381.84 g/mol
LogP1.63
Rot. Bonds6

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide

1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide (PubChem CID 45250095) has the molecular formula C17H21ClFN5O2 and a molecular weight of 381.84 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide
PubChem CID45250095
Molecular FormulaC17H21ClFN5O2
Molecular Weight381.84 g/mol
Exact Mass381.14
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide
SMILESO=C(NCCO)c1cn(C2CCCN(Cc3c(F)cccc3Cl)C2)nn1
InChIInChI=1S/C17H21ClFN5O2/c18-14-4-1-5-15(19)13(14)10-23-7-2-3-12(9-23)24-11-16(21-22-24)17(26)20-6-8-25/h1,4-5,11-12,25H,2-3,6-10H2,(H,20,26)
InChIKeyGSRCKCBKXQFQRC-UHFFFAOYSA-N
XLogP1.63
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311302
1-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-N-(3-hydroxypropyl)triazole-4-carboxamide
CID 45234972
1-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 25326216
N-(2-hydroxyethyl)-1-[1-[[4-(2-methylphenyl)phenyl]methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45230197
N-(3-hydroxypropyl)-1-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26343328
N-(3-hydroxypropyl)-1-[(3S)-1-[(4-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26343330
1-[(3R)-1-[(4-ethylphenyl)methyl]piperidin-3-yl]-N-(3-hydroxypropyl)triazole-4-carboxamide
CID 26354413
N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 28811962
N-(2-hydroxyethyl)-1-[1-[(4-methoxynaphthalen-1-yl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45252092
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
N-(3-hydroxypropyl)-1-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]triazole-4-carboxamide
CID 26344410
N-cyclopentyl-1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45234074

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide (CID 45250095) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide is O=C(NCCO)c1cn(C2CCCN(Cc3c(F)cccc3Cl)C2)nn1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide?
The InChIKey is GSRCKCBKXQFQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2/c18-14-4-1-5-15(19)13(14)10-23-7-2-3-12(9-23)24-11-16(21-22-24)17(26)20-6-8-25/h1,4-5,11-12,25H,2-3,6-10H2,(H,20,26).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide?
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide has a molecular weight of 381.84 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 45250095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).