2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile

C26H36FN3O — CID 147209003

IUPAC2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccc(F)cc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C26H36FN3O/c27-22-3-1-20(2-4-22)25-16-21(25)15-19-9-13-30(14-10-19)26(11-12-28)17-29(18-26)23-5-7-24(31)8-6-23/h1-4,19,21,23-25,31H,5-11,13-18H2/t21-,23?,24?,25?/m1/s1
InChIKeyCEVDXWMWWDOCMY-GRUCGOEVSA-N
MW425.59 g/mol
LogP4.30
Rot. Bonds6

About 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile

2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile (PubChem CID 147209003) has the molecular formula C26H36FN3O and a molecular weight of 425.59 g/mol. Its IUPAC name is 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
PubChem CID147209003
Molecular FormulaC26H36FN3O
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC Name2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(C[C@@H]3CC3c3ccc(F)cc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C26H36FN3O/c27-22-3-1-20(2-4-22)25-16-21(25)15-19-9-13-30(14-10-19)26(11-12-28)17-29(18-26)23-5-7-24(31)8-6-23/h1-4,19,21,23-25,31H,5-11,13-18H2/t21-,23?,24?,25?/m1/s1
InChIKeyCEVDXWMWWDOCMY-GRUCGOEVSA-N
XLogP4.30
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US9994546, Example 103
CID 118297911
US9994546, Example 72
CID 118297853
5-[4-[3-(4-Fluorophenyl)-1-hydroxypropyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
CID 69894968
2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
CID 118292381
N-{1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl}-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118292489
N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297851
2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292380
N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297709
2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 148288064
2-[1-(oxan-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 149236874
2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 159245897

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile (CID 147209003) is 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(C[C@@H]3CC3c3ccc(F)cc3)CC2)CN(C2CCC(O)CC2)C1.
What is the InChIKey of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
The InChIKey is CEVDXWMWWDOCMY-GRUCGOEVSA-N. The full InChI is InChI=1S/C26H36FN3O/c27-22-3-1-20(2-4-22)25-16-21(25)15-19-9-13-30(14-10-19)26(11-12-28)17-29(18-26)23-5-7-24(31)8-6-23/h1-4,19,21,23-25,31H,5-11,13-18H2/t21-,23?,24?,25?/m1/s1.
What are the key properties of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile has a molecular weight of 425.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 147209003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).