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

C27H33F3N2 — CID 154428253

IUPAC2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile
SMILESCC(C)N(CCCC(C#N)(c1ccc(C(F)(F)F)cc1)C1CCC1)CCc1ccccc1
InChIInChI=1S/C27H33F3N2/c1-21(2)32(19-16-22-8-4-3-5-9-22)18-7-17-26(20-31,23-10-6-11-23)24-12-14-25(15-13-24)27(28,29)30/h3-5,8-9,12-15,21,23H,6-7,10-11,16-19H2,1-2H3
InChIKeyDQQXHLAABLTZME-UHFFFAOYSA-N
MW442.57 g/mol
LogP7.00
Rot. Bonds10

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

2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile (PubChem CID 154428253) has the molecular formula C27H33F3N2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile
PubChem CID154428253
Molecular FormulaC27H33F3N2
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile
SMILESCC(C)N(CCCC(C#N)(c1ccc(C(F)(F)F)cc1)C1CCC1)CCc1ccccc1
InChIInChI=1S/C27H33F3N2/c1-21(2)32(19-16-22-8-4-3-5-9-22)18-7-17-26(20-31,23-10-6-11-23)24-12-14-25(15-13-24)27(28,29)30/h3-5,8-9,12-15,21,23H,6-7,10-11,16-19H2,1-2H3
InChIKeyDQQXHLAABLTZME-UHFFFAOYSA-N
XLogP7.00
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexyl-2-(4-fluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]pentanenitrile
CID 154428250
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 154428274
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710
5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 154428269
2-cyclopentyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile
CID 23582575
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181190
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
2-cyclobutyl-5-(dibenzylamino)-2-(4-fluorophenyl)pentanenitrile
CID 21180988
2-[3,4-bis(trifluoromethyl)phenyl]-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]pentanenitrile
CID 21181963
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile?
The IUPAC name of 2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile (CID 154428253) is 2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile.
What is the SMILES notation for 2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile?
The canonical SMILES for 2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile is CC(C)N(CCCC(C#N)(c1ccc(C(F)(F)F)cc1)C1CCC1)CCc1ccccc1.
What is the InChIKey of 2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile?
The InChIKey is DQQXHLAABLTZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2/c1-21(2)32(19-16-22-8-4-3-5-9-22)18-7-17-26(20-31,23-10-6-11-23)24-12-14-25(15-13-24)27(28,29)30/h3-5,8-9,12-15,21,23H,6-7,10-11,16-19H2,1-2H3.
What are the key properties of 2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile?
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile has a molecular weight of 442.57 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile is sourced from PubChem (CID 154428253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).