5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile

C28H32F6N2 — CID 21181340

IUPAC5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)C1CCCC1)N(C)Cc1ccccc1
InChIInChI=1S/C28H32F6N2/c1-3-23(36(2)18-20-9-5-4-6-10-20)15-16-26(19-35,21-11-7-8-12-21)22-13-14-24(27(29,30)31)25(17-22)28(32,33)34/h4-6,9-10,13-14,17,21,23H,3,7-8,11-12,15-16,18H2,1-2H3
InChIKeyKNNZIACGRRBJHP-UHFFFAOYSA-N
MW510.57 g/mol
LogP8.37
Rot. Bonds9

About 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile

5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile (PubChem CID 21181340) has the molecular formula C28H32F6N2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
PubChem CID21181340
Molecular FormulaC28H32F6N2
Molecular Weight510.57 g/mol
Exact Mass510.25
IUPAC Name5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)C1CCCC1)N(C)Cc1ccccc1
InChIInChI=1S/C28H32F6N2/c1-3-23(36(2)18-20-9-5-4-6-10-20)15-16-26(19-35,21-11-7-8-12-21)22-13-14-24(27(29,30)31)25(17-22)28(32,33)34/h4-6,9-10,13-14,17,21,23H,3,7-8,11-12,15-16,18H2,1-2H3
InChIKeyKNNZIACGRRBJHP-UHFFFAOYSA-N
XLogP8.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 58.37
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-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile (CID 21181340) is 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile is CCC(CCC(C#N)(c1ccc(C(F)(F)F)c(C(F)(F)F)c1)C1CCCC1)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile?
The InChIKey is KNNZIACGRRBJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2/c1-3-23(36(2)18-20-9-5-4-6-10-20)15-16-26(19-35,21-11-7-8-12-21)22-13-14-24(27(29,30)31)25(17-22)28(32,33)34/h4-6,9-10,13-14,17,21,23H,3,7-8,11-12,15-16,18H2,1-2H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile?
5-[benzyl(methyl)amino]-2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile has a molecular weight of 510.57 g/mol, XLogP of 8.37, 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-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentylheptanenitrile is sourced from PubChem (CID 21181340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).