N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride

C27H30ClF9N6 — CID 10394428

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C27H29F9N6.ClH/c1-3-41(14-17-6-4-5-7-17)23-9-8-20(25(28,29)30)12-19(23)16-42(24-37-39-40(2)38-24)15-18-10-21(26(31,32)33)13-22(11-18)27(34,35)36;/h8-13,17H,3-7,14-16H2,1-2H3;1H
InChIKeySOUAOFOPWFJYCI-UHFFFAOYSA-N
MW645.01 g/mol
LogP7.91
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride (PubChem CID 10394428) has the molecular formula C27H30ClF9N6 and a molecular weight of 645.01 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride
PubChem CID10394428
Molecular FormulaC27H30ClF9N6
Molecular Weight645.01 g/mol
Exact Mass644.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C27H29F9N6.ClH/c1-3-41(14-17-6-4-5-7-17)23-9-8-20(25(28,29)30)12-19(23)16-42(24-37-39-40(2)38-24)15-18-10-21(26(31,32)33)13-22(11-18)27(34,35)36;/h8-13,17H,3-7,14-16H2,1-2H3;1H
InChIKeySOUAOFOPWFJYCI-UHFFFAOYSA-N
XLogP7.91
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.01
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-(3,5-bis(trifluoromethyl)benzyl)-7,9-dimethyl-N-(2-methyl-2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-amine
CID 49847999
N-(3,5-bis(trifluoromethyl)benzyl)-7,9-dimethyl-N-(2-methyl-2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-amine
CID 75304027
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine
CID 10031140
3-[[[3-[Cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
CID 10099091
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine;hydrochloride
CID 10326497
3-[[[2-[Cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
CID 10393829
3-[[[2-[Cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
CID 10393830
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 10394429
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-ethyltetrazol-5-amine
CID 10416070
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2H-tetrazol-5-amine
CID 10437912
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-2-methyltetrazol-5-amine
CID 10483626
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine
CID 11505370

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride (CID 10394428) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride is CCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride?
The InChIKey is SOUAOFOPWFJYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F9N6.ClH/c1-3-41(14-17-6-4-5-7-17)23-9-8-20(25(28,29)30)12-19(23)16-42(24-37-39-40(2)38-24)15-18-10-21(26(31,32)33)13-22(11-18)27(34,35)36;/h8-13,17H,3-7,14-16H2,1-2H3;1H.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride has a molecular weight of 645.01 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride is sourced from PubChem (CID 10394428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).