N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride

C16H26ClF3N6O — CID 120643079

IUPACN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)C1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C16H25F3N6O.ClH/c1-24-15(21-13(23-24)11-4-6-20-7-5-11)22-14(26)12-3-2-8-25(9-12)10-16(17,18)19;/h11-12,20H,2-10H2,1H3,(H,21,22,23,26);1H
InChIKeyBMBKHVFFONVQOS-UHFFFAOYSA-N
MW410.87 g/mol
LogP1.92
Rot. Bonds4

About N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 120643079) has the molecular formula C16H26ClF3N6O and a molecular weight of 410.87 g/mol. Its IUPAC name is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride
PubChem CID120643079
Molecular FormulaC16H26ClF3N6O
Molecular Weight410.87 g/mol
Exact Mass410.18
IUPAC NameN-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)C1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C16H25F3N6O.ClH/c1-24-15(21-13(23-24)11-4-6-20-7-5-11)22-14(26)12-3-2-8-25(9-12)10-16(17,18)19;/h11-12,20H,2-10H2,1H3,(H,21,22,23,26);1H
InChIKeyBMBKHVFFONVQOS-UHFFFAOYSA-N
XLogP1.92
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Piperidin-3-yl-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192619
(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 164641363
piperidin-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride
CID 119332154
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120641916
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 120641917
4,4-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxamide;hydrochloride
CID 120643053
4,4-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxamide
CID 120643054
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 120643080
[(3R)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;hydrochloride
CID 121621224
2,2,2-trifluoro-N-(1-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)acetamide
CID 131125767
3-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidin-2-one
CID 131952514
N-(2,2-difluoroethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 177669372

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride (CID 120643079) is N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)C1CCCN(CC(F)(F)F)C1.
What is the InChIKey of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is BMBKHVFFONVQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N6O.ClH/c1-24-15(21-13(23-24)11-4-6-20-7-5-11)22-14(26)12-3-2-8-25(9-12)10-16(17,18)19;/h11-12,20H,2-10H2,1H3,(H,21,22,23,26);1H.
What are the key properties of N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride?
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 410.87 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120643079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).