N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C19H27Cl2FN6O — CID 119884129

IUPACN-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCCN(c2cccc(F)c2)C1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C19H25FN6O.2ClH/c20-14-3-1-5-17(11-14)25-10-2-4-15(12-25)22-19(27)18-13-26(24-23-18)16-6-8-21-9-7-16;;/h1,3,5,11,13,15-16,21H,2,4,6-10,12H2,(H,22,27);2*1H
InChIKeyMWKVUTYZFHCRPD-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.58
Rot. Bonds4

About N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119884129) has the molecular formula C19H27Cl2FN6O and a molecular weight of 445.37 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119884129
Molecular FormulaC19H27Cl2FN6O
Molecular Weight445.37 g/mol
Exact Mass444.16
IUPAC NameN-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NC1CCCN(c2cccc(F)c2)C1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C19H25FN6O.2ClH/c20-14-3-1-5-17(11-14)25-10-2-4-15(12-25)22-19(27)18-13-26(24-23-18)16-6-8-21-9-7-16;;/h1,3,5,11,13,15-16,21H,2,4,6-10,12H2,(H,22,27);2*1H
InChIKeyMWKVUTYZFHCRPD-UHFFFAOYSA-N
XLogP2.58
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119883922
N-(1-benzylpiperidin-3-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119855967
N-(1-ethylpiperidin-3-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119862379
1-piperidin-4-yl-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]triazole-4-carboxamide
CID 119900394
N-[cyclopentyl-(3-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119810342
2-(aminomethyl)-N-[1-(3-fluorophenyl)piperidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119884161
N-(3-phenylcyclobutyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119774767
N-[1-(3-fluorophenyl)piperidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119884178
N-(4-aminocyclohexyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63284768
N-(2,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673265
N-[3-(2-oxopiperidin-1-yl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119724501
N-[(2,5-difluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119709617

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119884129) is N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CCCN(c2cccc(F)c2)C1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is MWKVUTYZFHCRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O.2ClH/c20-14-3-1-5-17(11-14)25-10-2-4-15(12-25)22-19(27)18-13-26(24-23-18)16-6-8-21-9-7-16;;/h1,3,5,11,13,15-16,21H,2,4,6-10,12H2,(H,22,27);2*1H.
What are the key properties of N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 445.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)piperidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119884129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).