2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

C27H33FN4O — CID 129100826

IUPAC2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(CNC3CC3c3ccccc3)CC2)CN(C(O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H33FN4O/c28-23-8-6-22(7-9-23)26(33)31-18-27(19-31,12-13-29)32-14-10-20(11-15-32)17-30-25-16-24(25)21-4-2-1-3-5-21/h1-9,20,24-26,30,33H,10-12,14-19H2
InChIKeyCSGANXRVKCVPSI-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.64
Rot. Bonds8

About 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 129100826) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID129100826
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC Name2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(CNC3CC3c3ccccc3)CC2)CN(C(O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H33FN4O/c28-23-8-6-22(7-9-23)26(33)31-18-27(19-31,12-13-29)32-14-10-20(11-15-32)17-30-25-16-24(25)21-4-2-1-3-5-21/h1-9,20,24-26,30,33H,10-12,14-19H2
InChIKeyCSGANXRVKCVPSI-UHFFFAOYSA-N
XLogP3.64
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US9994546, Example 103
CID 118297911
2-[3-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
CID 118292381
2-[(1-Benzylpiperidin-3-yl)amino]-1-(4-fluorophenyl)ethanol
CID 113239321

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 129100826) is 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(CNC3CC3c3ccccc3)CC2)CN(C(O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CSGANXRVKCVPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O/c28-23-8-6-22(7-9-23)26(33)31-18-27(19-31,12-13-29)32-14-10-20(11-15-32)17-30-25-16-24(25)21-4-2-1-3-5-21/h1-9,20,24-26,30,33H,10-12,14-19H2.
What are the key properties of 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 448.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)-hydroxymethyl]-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 129100826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).