N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C18H24ClF2N5O3 — CID 119816303

IUPACN-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(OC(F)F)c(CNC(=O)c2nnn(C3CCNCC3)c2C)c1.Cl
InChIInChI=1S/C18H23F2N5O3.ClH/c1-11-16(23-24-25(11)13-5-7-21-8-6-13)17(26)22-10-12-9-14(27-2)3-4-15(12)28-18(19)20;/h3-4,9,13,18,21H,5-8,10H2,1-2H3,(H,22,26);1H
InChIKeyMXTHNBZISFDLBZ-UHFFFAOYSA-N
MW431.87 g/mol
LogP2.47
Rot. Bonds7

About N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119816303) has the molecular formula C18H24ClF2N5O3 and a molecular weight of 431.87 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119816303
Molecular FormulaC18H24ClF2N5O3
Molecular Weight431.87 g/mol
Exact Mass431.15
IUPAC NameN-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(OC(F)F)c(CNC(=O)c2nnn(C3CCNCC3)c2C)c1.Cl
InChIInChI=1S/C18H23F2N5O3.ClH/c1-11-16(23-24-25(11)13-5-7-21-8-6-13)17(26)22-10-12-9-14(27-2)3-4-15(12)28-18(19)20;/h3-4,9,13,18,21H,5-8,10H2,1-2H3,(H,22,26);1H
InChIKeyMXTHNBZISFDLBZ-UHFFFAOYSA-N
XLogP2.47
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-1-piperidin-4-yl-N-[(2,3,4-trimethoxyphenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119716036
N-[1-(2,5-dimethoxyphenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119691786
N-[(2,5-difluorophenyl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709612
N-[2-(3,5-dimethoxyphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119822595
N-[2-(4-methoxyphenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119673146
5-methyl-1-piperidin-4-yl-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
CID 119691535
5-methyl-1-piperidin-4-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 119697678
N-[2-(cyclopropylcarbamoyl)-4-methoxyphenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119778177
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119813950
N-[2-(3-chlorophenoxy)propyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119807099
N-[[2-(ethoxymethyl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119718313
N-[[3-(methoxymethyl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119718209

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119816303) is N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is COc1ccc(OC(F)F)c(CNC(=O)c2nnn(C3CCNCC3)c2C)c1.Cl.
What is the InChIKey of N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is MXTHNBZISFDLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O3.ClH/c1-11-16(23-24-25(11)13-5-7-21-8-6-13)17(26)22-10-12-9-14(27-2)3-4-15(12)28-18(19)20;/h3-4,9,13,18,21H,5-8,10H2,1-2H3,(H,22,26);1H.
What are the key properties of N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 431.87 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119816303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).