2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile

C27H34F2N2 — CID 21181836

IUPAC2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(F)c(F)c1)C1CCC1)N(CC)CCc1ccccc1
InChIInChI=1S/C27H34F2N2/c1-3-24(31(4-2)18-16-21-9-6-5-7-10-21)15-17-27(20-30,22-11-8-12-22)23-13-14-25(28)26(29)19-23/h5-7,9-10,13-14,19,22,24H,3-4,8,11-12,15-18H2,1-2H3
InChIKeyNIIKXSRYZNNENH-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.65
Rot. Bonds11

About 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile

2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile (PubChem CID 21181836) has the molecular formula C27H34F2N2 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
PubChem CID21181836
Molecular FormulaC27H34F2N2
Molecular Weight424.58 g/mol
Exact Mass424.27
IUPAC Name2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccc(F)c(F)c1)C1CCC1)N(CC)CCc1ccccc1
InChIInChI=1S/C27H34F2N2/c1-3-24(31(4-2)18-16-21-9-6-5-7-10-21)15-17-27(20-30,22-11-8-12-22)23-13-14-25(28)26(29)19-23/h5-7,9-10,13-14,19,22,24H,3-4,8,11-12,15-18H2,1-2H3
InChIKeyNIIKXSRYZNNENH-UHFFFAOYSA-N
XLogP6.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
2-cyclopentyl-2-(3,4-dichlorophenyl)-5-[2-phenylethyl(propyl)amino]heptanenitrile
CID 21181571
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)hexanenitrile
CID 21181199
2-(4-chlorophenyl)-2-cyclohexyl-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181673
2-cyclopentyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788
5-[benzyl(ethyl)amino]-2-cyclopentyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181090
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
5-[benzyl(propyl)amino]-2-cyclobutyl-2-(3,4-difluorophenyl)pentanenitrile
CID 21181655
2-cyclopropyl-2-(3,4-dichlorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181146
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
2-cyclohexyl-5-[2-phenylethyl(propyl)amino]-2-[4-(trifluoromethyl)phenyl]hexanenitrile
CID 21181710

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile?
The IUPAC name of 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile (CID 21181836) is 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile.
What is the SMILES notation for 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile?
The canonical SMILES for 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile is CCC(CCC(C#N)(c1ccc(F)c(F)c1)C1CCC1)N(CC)CCc1ccccc1.
What is the InChIKey of 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile?
The InChIKey is NIIKXSRYZNNENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2/c1-3-24(31(4-2)18-16-21-9-6-5-7-10-21)15-17-27(20-30,22-11-8-12-22)23-13-14-25(28)26(29)19-23/h5-7,9-10,13-14,19,22,24H,3-4,8,11-12,15-18H2,1-2H3.
What are the key properties of 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile?
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile has a molecular weight of 424.58 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile is sourced from PubChem (CID 21181836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).