[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride

C17H22ClF2N5O2 — CID 120809826

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(C)(CN)C2)nnn1-c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C17H21F2N5O2.ClH/c1-11-14(15(25)23-8-7-17(2,9-20)10-23)21-22-24(11)12-3-5-13(6-4-12)26-16(18)19;/h3-6,16H,7-10,20H2,1-2H3;1H
InChIKeyRAPDUAJMDGJOJI-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.41
Rot. Bonds5

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride (PubChem CID 120809826) has the molecular formula C17H22ClF2N5O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
PubChem CID120809826
Molecular FormulaC17H22ClF2N5O2
Molecular Weight401.85 g/mol
Exact Mass401.14
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(C)(CN)C2)nnn1-c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C17H21F2N5O2.ClH/c1-11-14(15(25)23-8-7-17(2,9-20)10-23)21-22-24(11)12-3-5-13(6-4-12)26-16(18)19;/h3-6,16H,7-10,20H2,1-2H3;1H
InChIKeyRAPDUAJMDGJOJI-UHFFFAOYSA-N
XLogP2.41
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120809189
3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257604
1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone
CID 119417545
N-(1-aminopropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-N,5-dimethyltriazole-4-carboxamide
CID 119584203
N-(2-amino-1-cyclohexylethyl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide;hydrochloride
CID 119591344
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119433022
[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472670
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
1-[4-(difluoromethoxy)phenyl]-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119503210
N-(1-amino-2-methylpropan-2-yl)-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119524142
2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-methylamino]acetic acid
CID 119172030
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120819229

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride (CID 120809826) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride is Cc1c(C(=O)N2CCC(C)(CN)C2)nnn1-c1ccc(OC(F)F)cc1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride?
The InChIKey is RAPDUAJMDGJOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O2.ClH/c1-11-14(15(25)23-8-7-17(2,9-20)10-23)21-22-24(11)12-3-5-13(6-4-12)26-16(18)19;/h3-6,16H,7-10,20H2,1-2H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride has a molecular weight of 401.85 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120809826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).