3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride

C17H22ClF2N5O3 — CID 120644384

IUPAC3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
SMILESCOc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1OC(F)F.Cl
InChIInChI=1S/C17H21F2N5O3.ClH/c1-24-17(21-14(23-24)10-5-7-20-8-6-10)22-15(25)11-3-4-12(26-2)13(9-11)27-16(18)19;/h3-4,9-10,16,20H,5-8H2,1-2H3,(H,21,22,23,25);1H
InChIKeySVJWVVMHYXFGQQ-UHFFFAOYSA-N
MW417.84 g/mol
LogP2.57
Rot. Bonds6

About 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride

3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride (PubChem CID 120644384) has the molecular formula C17H22ClF2N5O3 and a molecular weight of 417.84 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
PubChem CID120644384
Molecular FormulaC17H22ClF2N5O3
Molecular Weight417.84 g/mol
Exact Mass417.14
IUPAC Name3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
SMILESCOc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1OC(F)F.Cl
InChIInChI=1S/C17H21F2N5O3.ClH/c1-24-17(21-14(23-24)10-5-7-20-8-6-10)22-15(25)11-3-4-12(26-2)13(9-11)27-16(18)19;/h3-4,9-10,16,20H,5-8H2,1-2H3,(H,21,22,23,25);1H
InChIKeySVJWVVMHYXFGQQ-UHFFFAOYSA-N
XLogP2.57
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-trimethoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644463
4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643906
4-chloro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120642156
3-(methoxymethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643387
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 120644020
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-phenoxybenzamide;hydrochloride
CID 120641846
2-(2-methoxyphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120641815
2-cyclobutyloxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyridine-4-carboxamide
CID 120643052
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-propylbenzamide;hydrochloride
CID 120644118
2-ethylsulfanyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyridine-4-carboxamide;hydrochloride
CID 120642849
4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide
CID 120643837

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride (CID 120644384) is 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The canonical SMILES for 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride is COc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1OC(F)F.Cl.
What is the InChIKey of 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The InChIKey is SVJWVVMHYXFGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3.ClH/c1-24-17(21-14(23-24)10-5-7-20-8-6-10)22-15(25)11-3-4-12(26-2)13(9-11)27-16(18)19;/h3-4,9-10,16,20H,5-8H2,1-2H3,(H,21,22,23,25);1H.
What are the key properties of 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride has a molecular weight of 417.84 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 120644384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).