5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile

C24H29F3N2 — CID 10272469

IUPAC5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile
SMILESCC(C)C(C#N)(CCCN(C)CCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2/c1-19(2)23(18-28,21-10-12-22(13-11-21)24(25,26)27)15-7-16-29(3)17-14-20-8-5-4-6-9-20/h4-6,8-13,19H,7,14-17H2,1-3H3
InChIKeyDCRISZXWDCGISM-UHFFFAOYSA-N
MW402.50 g/mol
LogP6.08
Rot. Bonds9

About 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile

5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile (PubChem CID 10272469) has the molecular formula C24H29F3N2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile.

Molecular Properties

Compound Name5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile
PubChem CID10272469
Molecular FormulaC24H29F3N2
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile
SMILESCC(C)C(C#N)(CCCN(C)CCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2/c1-19(2)23(18-28,21-10-12-22(13-11-21)24(25,26)27)15-7-16-29(3)17-14-20-8-5-4-6-9-20/h4-6,8-13,19H,7,14-17H2,1-3H3
InChIKeyDCRISZXWDCGISM-UHFFFAOYSA-N
XLogP6.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile?
The IUPAC name of 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile (CID 10272469) is 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile.
What is the SMILES notation for 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile?
The canonical SMILES for 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile is CC(C)C(C#N)(CCCN(C)CCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile?
The InChIKey is DCRISZXWDCGISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2/c1-19(2)23(18-28,21-10-12-22(13-11-21)24(25,26)27)15-7-16-29(3)17-14-20-8-5-4-6-9-20/h4-6,8-13,19H,7,14-17H2,1-3H3.
What are the key properties of 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile?
5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile has a molecular weight of 402.50 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile is sourced from PubChem (CID 10272469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).