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

C25H35FN4O — CID 118292381

IUPAC2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccc(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+/m0/s1
InChIKeyMEHVWKKCGUIXNI-STTLMXHVSA-N
MW426.58 g/mol
LogP3.01
Rot. Bonds6

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

2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile (PubChem CID 118292381) has the molecular formula C25H35FN4O and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
PubChem CID118292381
Molecular FormulaC25H35FN4O
Molecular Weight426.58 g/mol
Exact Mass426.28
IUPAC Name2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccc(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+/m0/s1
InChIKeyMEHVWKKCGUIXNI-STTLMXHVSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile (CID 118292381) is 2-[3-[4-[[(1R,2S)-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,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccc(F)cc3)CC2)CN(C2CCC(O)CC2)C1.
What is the InChIKey of 2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
The InChIKey is MEHVWKKCGUIXNI-STTLMXHVSA-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+/m0/s1.
What are the key properties of 2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile?
2-[3-[4-[[(1R,2S)-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,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).