N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide

C16H19ClFN5O — CID 119778568

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCN(Cc1ccc(F)cc1Cl)C(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C16H19ClFN5O/c1-22(9-11-2-3-12(18)8-14(11)17)16(24)15-10-23(21-20-15)13-4-6-19-7-5-13/h2-3,8,10,13,19H,4-7,9H2,1H3
InChIKeyLHWSAXYPZHWHEP-UHFFFAOYSA-N
MW351.81 g/mol
LogP2.27
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119778568) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119778568
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCN(Cc1ccc(F)cc1Cl)C(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C16H19ClFN5O/c1-22(9-11-2-3-12(18)8-14(11)17)16(24)15-10-23(21-20-15)13-4-6-19-7-5-13/h2-3,8,10,13,19H,4-7,9H2,1H3
InChIKeyLHWSAXYPZHWHEP-UHFFFAOYSA-N
XLogP2.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696278
N-[(3,5-dichlorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119733735
N-[(2-methoxyphenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119681238
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688580
(2-chloro-5-fluorophenyl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 105396445
N-[(2,4-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119708022
N-[(4-methoxyphenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119680469
N-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119771991
N-(1H-imidazol-2-ylmethyl)-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 64518073
N-[(4-methoxy-3,5-dimethylphenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119766864
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119695557
N-[(2,5-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709617

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide (CID 119778568) is N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide is CN(Cc1ccc(F)cc1Cl)C(=O)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is LHWSAXYPZHWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O/c1-22(9-11-2-3-12(18)8-14(11)17)16(24)15-10-23(21-20-15)13-4-6-19-7-5-13/h2-3,8,10,13,19H,4-7,9H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 351.81 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119778568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).