5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile

C27H33F3N2 — CID 21181361

IUPAC5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccccc1C(F)(F)F)C1CCCC1)N(C)Cc1ccccc1
InChIInChI=1S/C27H33F3N2/c1-3-23(32(2)19-21-11-5-4-6-12-21)17-18-26(20-31,22-13-7-8-14-22)24-15-9-10-16-25(24)27(28,29)30/h4-6,9-12,15-16,22-23H,3,7-8,13-14,17-19H2,1-2H3
InChIKeyNZRBJRUWSZMJCH-UHFFFAOYSA-N
MW442.57 g/mol
LogP7.35
Rot. Bonds9

About 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile

5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile (PubChem CID 21181361) has the molecular formula C27H33F3N2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
PubChem CID21181361
Molecular FormulaC27H33F3N2
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccccc1C(F)(F)F)C1CCCC1)N(C)Cc1ccccc1
InChIInChI=1S/C27H33F3N2/c1-3-23(32(2)19-21-11-5-4-6-12-21)17-18-26(20-31,22-13-7-8-14-22)24-15-9-10-16-25(24)27(28,29)30/h4-6,9-12,15-16,22-23H,3,7-8,13-14,17-19H2,1-2H3
InChIKeyNZRBJRUWSZMJCH-UHFFFAOYSA-N
XLogP7.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile (CID 21181361) is 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile is CCC(CCC(C#N)(c1ccccc1C(F)(F)F)C1CCCC1)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile?
The InChIKey is NZRBJRUWSZMJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2/c1-3-23(32(2)19-21-11-5-4-6-12-21)17-18-26(20-31,22-13-7-8-14-22)24-15-9-10-16-25(24)27(28,29)30/h4-6,9-12,15-16,22-23H,3,7-8,13-14,17-19H2,1-2H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile?
5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile has a molecular weight of 442.57 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile is sourced from PubChem (CID 21181361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).