3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride

C16H15ClF3N7O2 — CID 122517061

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCc3nn[nH]n3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N7O2.ClH/c17-16(18,19)12-4-9(7-20)5-14(22-12)28-11-3-1-2-10(6-11)15(27)21-8-13-23-25-26-24-13;/h1-6H,7-8,20H2,(H,21,27)(H,23,24,25,26);1H
InChIKeyORAIDNSSSDJCMI-UHFFFAOYSA-N
MW429.79 g/mol
LogP2.22
Rot. Bonds6

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride (PubChem CID 122517061) has the molecular formula C16H15ClF3N7O2 and a molecular weight of 429.79 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride
PubChem CID122517061
Molecular FormulaC16H15ClF3N7O2
Molecular Weight429.79 g/mol
Exact Mass429.09
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)NCc3nn[nH]n3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N7O2.ClH/c17-16(18,19)12-4-9(7-20)5-14(22-12)28-11-3-1-2-10(6-11)15(27)21-8-13-23-25-26-24-13;/h1-6H,7-8,20H2,(H,21,27)(H,23,24,25,26);1H
InChIKeyORAIDNSSSDJCMI-UHFFFAOYSA-N
XLogP2.22
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-hydroxybenzamide
CID 122516842
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 122516902
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
CID 139297566
methyl (3R)-3-[[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pent-4-ynoate;hydrochloride
CID 140828487
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 122516952
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3-fluoro-4-hydroxypyrrolidin-1-yl)methanone;hydrochloride
CID 122516938
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 122516915
9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337222
8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 137353389
[2-(3-nitrophenoxy)-6-(trifluoromethyl)-4-pyridinyl]methanamine
CID 134330355
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 122516975
8-[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 122516876

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride (CID 122517061) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)NCc3nn[nH]n3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride?
The InChIKey is ORAIDNSSSDJCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7O2.ClH/c17-16(18,19)12-4-9(7-20)5-14(22-12)28-11-3-1-2-10(6-11)15(27)21-8-13-23-25-26-24-13;/h1-6H,7-8,20H2,(H,21,27)(H,23,24,25,26);1H.
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride has a molecular weight of 429.79 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 122517061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).