4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

C34H41F2N5 — CID 166724163

IUPAC4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILESCCc1nccn1CC(c1cc(F)cc(F)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C34H41F2N5/c1-2-33-38-13-16-40(33)24-34(27-5-3-4-6-27,29-17-30(35)19-31(36)18-29)28-11-14-39(15-12-28)21-26-22-41(23-26)32-9-7-25(20-37)8-10-32/h7-10,13,16-19,26-28H,2-6,11-12,14-15,21-24H2,1H3
InChIKeyRLOARCNISWCPDA-UHFFFAOYSA-N
MW557.73 g/mol
LogP6.57
Rot. Bonds9

About 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile

4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (PubChem CID 166724163) has the molecular formula C34H41F2N5 and a molecular weight of 557.73 g/mol. Its IUPAC name is 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
PubChem CID166724163
Molecular FormulaC34H41F2N5
Molecular Weight557.73 g/mol
Exact Mass557.33
IUPAC Name4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILESCCc1nccn1CC(c1cc(F)cc(F)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C34H41F2N5/c1-2-33-38-13-16-40(33)24-34(27-5-3-4-6-27,29-17-30(35)19-31(36)18-29)28-11-14-39(15-12-28)21-26-22-41(23-26)32-9-7-25(20-37)8-10-32/h7-10,13,16-19,26-28H,2-6,11-12,14-15,21-24H2,1H3
InChIKeyRLOARCNISWCPDA-UHFFFAOYSA-N
XLogP6.57
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile (CID 166724163) is 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is CCc1nccn1CC(c1cc(F)cc(F)c1)(C1CCCC1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
The InChIKey is RLOARCNISWCPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N5/c1-2-33-38-13-16-40(33)24-34(27-5-3-4-6-27,29-17-30(35)19-31(36)18-29)28-11-14-39(15-12-28)21-26-22-41(23-26)32-9-7-25(20-37)8-10-32/h7-10,13,16-19,26-28H,2-6,11-12,14-15,21-24H2,1H3.
What are the key properties of 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile?
4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile has a molecular weight of 557.73 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[1-cyclopentyl-1-(3,5-difluorophenyl)-2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile is sourced from PubChem (CID 166724163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).