3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide

C21H21F2N5O — CID 120643486

IUPAC3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)c1cccc(-c2c(F)cccc2F)c1
InChIInChI=1S/C21H21F2N5O/c1-28-21(25-19(27-28)13-8-10-24-11-9-13)26-20(29)15-5-2-4-14(12-15)18-16(22)6-3-7-17(18)23/h2-7,12-13,24H,8-11H2,1H3,(H,25,26,27,29)
InChIKeyFAIRUHLGHXPAGV-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.48
Rot. Bonds4

About 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide

3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide (PubChem CID 120643486) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
PubChem CID120643486
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)c1cccc(-c2c(F)cccc2F)c1
InChIInChI=1S/C21H21F2N5O/c1-28-21(25-19(27-28)13-8-10-24-11-9-13)26-20(29)15-5-2-4-14(12-15)18-16(22)6-3-7-17(18)23/h2-7,12-13,24H,8-11H2,1H3,(H,25,26,27,29)
InChIKeyFAIRUHLGHXPAGV-UHFFFAOYSA-N
XLogP3.48
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120644020
2,3-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643936
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643990
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
5-(3-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyridine-3-carboxamide;hydrochloride
CID 120643584
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-phenoxybenzamide;hydrochloride
CID 120641846
3-(methoxymethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643387
2-fluoro-4-(4-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644678
1-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyrrole-2-carboxamide
CID 120643132
N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 120642444
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
2-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
CID 120642449

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide (CID 120643486) is 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide is Cn1nc(C2CCNCC2)nc1NC(=O)c1cccc(-c2c(F)cccc2F)c1.
What is the InChIKey of 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is FAIRUHLGHXPAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-28-21(25-19(27-28)13-8-10-24-11-9-13)26-20(29)15-5-2-4-14(12-15)18-16(22)6-3-7-17(18)23/h2-7,12-13,24H,8-11H2,1H3,(H,25,26,27,29).
What are the key properties of 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide?
3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 397.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 120643486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).