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

C26H32F2N2 — CID 154428299

IUPAC5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile
SMILESCCC(CCC(C#N)(c1c(F)cccc1F)C1CC1)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C26H32F2N2/c1-4-22(30(19(2)3)17-20-9-6-5-7-10-20)15-16-26(18-29,21-13-14-21)25-23(27)11-8-12-24(25)28/h5-12,19,21-22H,4,13-17H2,1-3H3
InChIKeyIUSZCTPHGPUCLF-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.61
Rot. Bonds10

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

5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile (PubChem CID 154428299) has the molecular formula C26H32F2N2 and a molecular weight of 410.55 g/mol. Its IUPAC name is 5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile.

Molecular Properties

Compound Name5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile
PubChem CID154428299
Molecular FormulaC26H32F2N2
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile
SMILESCCC(CCC(C#N)(c1c(F)cccc1F)C1CC1)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C26H32F2N2/c1-4-22(30(19(2)3)17-20-9-6-5-7-10-20)15-16-26(18-29,21-13-14-21)25-23(27)11-8-12-24(25)28/h5-12,19,21-22H,4,13-17H2,1-3H3
InChIKeyIUSZCTPHGPUCLF-UHFFFAOYSA-N
XLogP6.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile?
The IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile (CID 154428299) is 5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile.
What is the SMILES notation for 5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile?
The canonical SMILES for 5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile is CCC(CCC(C#N)(c1c(F)cccc1F)C1CC1)N(Cc1ccccc1)C(C)C.
What is the InChIKey of 5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile?
The InChIKey is IUSZCTPHGPUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2/c1-4-22(30(19(2)3)17-20-9-6-5-7-10-20)15-16-26(18-29,21-13-14-21)25-23(27)11-8-12-24(25)28/h5-12,19,21-22H,4,13-17H2,1-3H3.
What are the key properties of 5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile?
5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile has a molecular weight of 410.55 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propan-2-yl)amino]-2-cyclopropyl-2-(2,6-difluorophenyl)heptanenitrile is sourced from PubChem (CID 154428299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).