2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile

C28H21F9N6O — CID 11585388

IUPAC2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile
SMILESCOc1ccc(CC#N)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H21F9N6O/c1-42-40-25(39-41-42)43(14-17-9-20(27(32,33)34)13-21(10-17)28(35,36)37)15-18-12-19(26(29,30)31)4-5-22(18)23-11-16(7-8-38)3-6-24(23)44-2/h3-6,9-13H,7,14-15H2,1-2H3
InChIKeyOBZBVYOIXKKXKG-UHFFFAOYSA-N
MW628.50 g/mol
LogP7.21
Rot. Bonds8

About 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile

2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile (PubChem CID 11585388) has the molecular formula C28H21F9N6O and a molecular weight of 628.50 g/mol. Its IUPAC name is 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile
PubChem CID11585388
Molecular FormulaC28H21F9N6O
Molecular Weight628.50 g/mol
Exact Mass628.16
IUPAC Name2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile
SMILESCOc1ccc(CC#N)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H21F9N6O/c1-42-40-25(39-41-42)43(14-17-9-20(27(32,33)34)13-21(10-17)28(35,36)37)15-18-12-19(26(29,30)31)4-5-22(18)23-11-16(7-8-38)3-6-24(23)44-2/h3-6,9-13H,7,14-15H2,1-2H3
InChIKeyOBZBVYOIXKKXKG-UHFFFAOYSA-N
XLogP7.21
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.50
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile (CID 11585388) is 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile is COc1ccc(CC#N)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile?
The InChIKey is OBZBVYOIXKKXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F9N6O/c1-42-40-25(39-41-42)43(14-17-9-20(27(32,33)34)13-21(10-17)28(35,36)37)15-18-12-19(26(29,30)31)4-5-22(18)23-11-16(7-8-38)3-6-24(23)44-2/h3-6,9-13H,7,14-15H2,1-2H3.
What are the key properties of 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile?
2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile has a molecular weight of 628.50 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetonitrile is sourced from PubChem (CID 11585388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).