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

C25H35FN4O — CID 118297911

IUPAC2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccc(F)cc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C25H35FN4O/c26-19-3-1-18(2-4-19)23-15-24(23)28-20-9-13-30(14-10-20)25(11-12-27)16-29(17-25)21-5-7-22(31)8-6-21/h1-4,20-24,28,31H,5-11,13-17H2/t21?,22?,23?,24-/m1/s1
InChIKeyMEHVWKKCGUIXNI-YRTVTSRJSA-N
MW426.58 g/mol
LogP3.01
Rot. Bonds6

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

2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile (PubChem CID 118297911) has the molecular formula C25H35FN4O and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
PubChem CID118297911
Molecular FormulaC25H35FN4O
Molecular Weight426.58 g/mol
Exact Mass426.28
IUPAC Name2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccc(F)cc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C25H35FN4O/c26-19-3-1-18(2-4-19)23-15-24(23)28-20-9-13-30(14-10-20)25(11-12-27)16-29(17-25)21-5-7-22(31)8-6-21/h1-4,20-24,28,31H,5-11,13-17H2/t21?,22?,23?,24-/m1/s1
InChIKeyMEHVWKKCGUIXNI-YRTVTSRJSA-N
XLogP3.01
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

US9994546, Example 72
CID 118297853
US9994546, Example 75
CID 118297889
US9994546, Example 74
CID 118297924
US9994546, Example 106
CID 118297945
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-Fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 129100826
2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
CID 147209003
4-[[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]amino]cyclohexan-1-ol
CID 112314924
2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292290
2-[1-(4-hydroxycyclohexyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile (CID 118297911) is 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3CC3c3ccc(F)cc3)CC2)CN(C2CCC(O)CC2)C1.
What is the InChIKey of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
The InChIKey is MEHVWKKCGUIXNI-YRTVTSRJSA-N. The full InChI is InChI=1S/C25H35FN4O/c26-19-3-1-18(2-4-19)23-15-24(23)28-20-9-13-30(14-10-20)25(11-12-27)16-29(17-25)21-5-7-22(31)8-6-21/h1-4,20-24,28,31H,5-11,13-17H2/t21?,22?,23?,24-/m1/s1.
What are the key properties of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile has a molecular weight of 426.58 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).