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

C27H30ClF6N7 — CID 10393829

IUPAC3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C27H29F6N7.ClH/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;1H
InChIKeyPFVLFLBCSBMMAV-UHFFFAOYSA-N
MW602.03 g/mol
LogP6.76
Rot. Bonds9

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

3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 10393829) has the molecular formula C27H30ClF6N7 and a molecular weight of 602.03 g/mol. Its IUPAC name is 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
PubChem CID10393829
Molecular FormulaC27H30ClF6N7
Molecular Weight602.03 g/mol
Exact Mass601.22
IUPAC Name3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
InChIInChI=1S/C27H29F6N7.ClH/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;1H
InChIKeyPFVLFLBCSBMMAV-UHFFFAOYSA-N
XLogP6.76
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.03
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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;hydrochloride?
The IUPAC name of 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride (CID 10393829) is 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?
The canonical SMILES for 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride is CCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl.
What is the InChIKey of 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?
The InChIKey is PFVLFLBCSBMMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N7.ClH/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;1H.
What are the key properties of 3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?
3-[[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 602.03 g/mol, XLogP of 6.76, 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;hydrochloride is sourced from PubChem (CID 10393829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).