1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide

C18H23ClFN5O2 — CID 45191567

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide
SMILESO=C(NCCN1CCCCC1CO)c1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C18H23ClFN5O2/c19-16-9-14(20)5-4-13(16)10-25-11-17(22-23-25)18(27)21-6-8-24-7-2-1-3-15(24)12-26/h4-5,9,11,15,26H,1-3,6-8,10,12H2,(H,21,27)
InChIKeyYOZCWNFZFFHVJO-UHFFFAOYSA-N
MW395.87 g/mol
LogP1.70
Rot. Bonds7

About 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide

1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide (PubChem CID 45191567) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide
PubChem CID45191567
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide
SMILESO=C(NCCN1CCCCC1CO)c1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C18H23ClFN5O2/c19-16-9-14(20)5-4-13(16)10-25-11-17(22-23-25)18(27)21-6-8-24-7-2-1-3-15(24)12-26/h4-5,9,11,15,26H,1-3,6-8,10,12H2,(H,21,27)
InChIKeyYOZCWNFZFFHVJO-UHFFFAOYSA-N
XLogP1.70
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]-1-cyclopentylpiperazin-2-one
CID 25306791
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(4-cyclopentyl-1,4-diazepan-1-yl)methanone
CID 42509865
8-chloro-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]quinoline-2-carboxamide
CID 74250935
4-(5-fluoro-2-hydroxyphenyl)-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide
CID 119074698
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294819
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 25294824
2-chloro-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 131920436
N-[2-(2-ethylpiperidin-1-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119887791
1-(3-chloro-2-fluorophenyl)-3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118774897
1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
CID 6488121
3-(4-fluoro-2-methylphenyl)-N-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide
CID 126450240
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 25479906

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide (CID 45191567) is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide is O=C(NCCN1CCCCC1CO)c1cn(Cc2ccc(F)cc2Cl)nn1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide?
The InChIKey is YOZCWNFZFFHVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c19-16-9-14(20)5-4-13(16)10-25-11-17(22-23-25)18(27)21-6-8-24-7-2-1-3-15(24)12-26/h4-5,9,11,15,26H,1-3,6-8,10,12H2,(H,21,27).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide?
1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide has a molecular weight of 395.87 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 45191567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).