2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile

C27H34F2N2 — CID 154428308

IUPAC2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile
SMILESCCC(CCC(C#N)(c1c(F)cccc1F)C1CC1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C27H34F2N2/c1-4-23(31(20(2)3)18-16-21-9-6-5-7-10-21)15-17-27(19-30,22-13-14-22)26-24(28)11-8-12-25(26)29/h5-12,20,22-23H,4,13-18H2,1-3H3
InChIKeyHIMRNYQRSNNHBP-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.65
Rot. Bonds11

About 2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile

2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile (PubChem CID 154428308) has the molecular formula C27H34F2N2 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile
PubChem CID154428308
Molecular FormulaC27H34F2N2
Molecular Weight424.58 g/mol
Exact Mass424.27
IUPAC Name2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile
SMILESCCC(CCC(C#N)(c1c(F)cccc1F)C1CC1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C27H34F2N2/c1-4-23(31(20(2)3)18-16-21-9-6-5-7-10-21)15-17-27(19-30,22-13-14-22)26-24(28)11-8-12-25(26)29/h5-12,20,22-23H,4,13-18H2,1-3H3
InChIKeyHIMRNYQRSNNHBP-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

5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile
CID 154428299
2-cyclopentyl-2-(2,6-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]hexanenitrile
CID 21181813
5-[benzyl(propan-2-yl)amino]-2-cyclopentyl-2-(2,6-difluorophenyl)hexanenitrile
CID 154428300
2-cyclobutyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181810
2-cyclopentyl-2-(2-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181502
2-cyclobutyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181827
2-cyclopentyl-2-(4-fluorophenyl)-5-[methyl(2-phenylethyl)amino]heptanenitrile
CID 21181788
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile
CID 21181512
2-cyclopentyl-5-[ethyl(2-phenylethyl)amino]-2-(4-fluorophenyl)heptanenitrile
CID 21181150
2-cyclobutyl-2-(3,4-difluorophenyl)-5-[ethyl(2-phenylethyl)amino]heptanenitrile
CID 21181836
2-cyclohexyl-2-(2-fluorophenyl)-5-[2-phenylethyl(propyl)amino]hexanenitrile
CID 21181718
5-[benzyl(methyl)amino]-2-cyclopropyl-2-(4-fluorophenyl)heptanenitrile
CID 21181243

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile?
The IUPAC name of 2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile (CID 154428308) is 2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile is CCC(CCC(C#N)(c1c(F)cccc1F)C1CC1)N(CCc1ccccc1)C(C)C.
What is the InChIKey of 2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile?
The InChIKey is HIMRNYQRSNNHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2/c1-4-23(31(20(2)3)18-16-21-9-6-5-7-10-21)15-17-27(19-30,22-13-14-22)26-24(28)11-8-12-25(26)29/h5-12,20,22-23H,4,13-18H2,1-3H3.
What are the key properties of 2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile?
2-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)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-cyclopropyl-2-(2,6-difluorophenyl)-5-[2-phenylethyl(propan-2-yl)amino]heptanenitrile is sourced from PubChem (CID 154428308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).