3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

C27H29F6N7 — CID 10393830

IUPAC3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H29F6N7/c1-3-39(15-18-6-4-5-7-18)24-9-8-22(26(28,29)30)13-21(24)17-40(25-35-37-38(2)36-25)16-20-10-19(14-34)11-23(12-20)27(31,32)33/h8-13,18H,3-7,15-17H2,1-2H3
InChIKeyYKRMOMVKAJZYDO-UHFFFAOYSA-N
MW565.57 g/mol
LogP6.34
Rot. Bonds9

About 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 10393830) has the molecular formula C27H29F6N7 and a molecular weight of 565.57 g/mol. Its IUPAC name is 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID10393830
Molecular FormulaC27H29F6N7
Molecular Weight565.57 g/mol
Exact Mass565.24
IUPAC Name3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H29F6N7/c1-3-39(15-18-6-4-5-7-18)24-9-8-22(26(28,29)30)13-21(24)17-40(25-35-37-38(2)36-25)16-20-10-19(14-34)11-23(12-20)27(31,32)33/h8-13,18H,3-7,15-17H2,1-2H3
InChIKeyYKRMOMVKAJZYDO-UHFFFAOYSA-N
XLogP6.34
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine;hydrochloride
CID 10394428
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
3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
CID 10437225
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
(S)-(3,5-Bistrifluoromethylbenzyl)-(1-cyclopentylmethyl-7-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-5-yl)-(2-methyl-2H-tetrazol-5-yl)amine
CID 11505545

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (CID 10393830) is 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is CCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is YKRMOMVKAJZYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N7/c1-3-39(15-18-6-4-5-7-18)24-9-8-22(26(28,29)30)13-21(24)17-40(25-35-37-38(2)36-25)16-20-10-19(14-34)11-23(12-20)27(31,32)33/h8-13,18H,3-7,15-17H2,1-2H3.
What are the key properties of 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 565.57 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10393830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).