N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide

C27H38N4O2 — CID 118297709

IUPACN-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
SMILESCC(=O)N(C1CCN(C2(CC#N)CN(C3CCC(O)CC3)C2)CC1)[C@@H]1CC1c1ccccc1
InChIInChI=1S/C27H38N4O2/c1-20(32)31(26-17-25(26)21-5-3-2-4-6-21)23-11-15-30(16-12-23)27(13-14-28)18-29(19-27)22-7-9-24(33)10-8-22/h2-6,22-26,33H,7-13,15-19H2,1H3/t22?,24?,25?,26-/m1/s1
InChIKeyJFQQMRZPJHDRJX-KAVFJNDWSA-N
MW450.63 g/mol
LogP3.13
Rot. Bonds6

About N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide

N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide (PubChem CID 118297709) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
PubChem CID118297709
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC NameN-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
SMILESCC(=O)N(C1CCN(C2(CC#N)CN(C3CCC(O)CC3)C2)CC1)[C@@H]1CC1c1ccccc1
InChIInChI=1S/C27H38N4O2/c1-20(32)31(26-17-25(26)21-5-3-2-4-6-21)23-11-15-30(16-12-23)27(13-14-28)18-29(19-27)22-7-9-24(33)10-8-22/h2-6,22-26,33H,7-13,15-19H2,1H3/t22?,24?,25?,26-/m1/s1
InChIKeyJFQQMRZPJHDRJX-KAVFJNDWSA-N
XLogP3.13
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide with MolForge

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Related Compounds

US9994546, Example 103
CID 118297911
US9994546, Example 72
CID 118297853
US9994546, Example 82
CID 118297855
(2R,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile
CID 54650140
(2S,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile
CID 54650141
(2S,3S,4S)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile
CID 54650142
(2R,3R,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile
CID 54650143
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
N-{1-[1-(4-{[tert-butyl(dimethyl)silyl]oxy}cyclohexyl)-3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl}-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 131743406
2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperidin-1-yl]-1-(4-hydroxycyclohexyl)azetidin-3-yl]acetonitrile
CID 147209003

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide?
The IUPAC name of N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide (CID 118297709) is N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide.
What is the SMILES notation for N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide?
The canonical SMILES for N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide is CC(=O)N(C1CCN(C2(CC#N)CN(C3CCC(O)CC3)C2)CC1)[C@@H]1CC1c1ccccc1.
What is the InChIKey of N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide?
The InChIKey is JFQQMRZPJHDRJX-KAVFJNDWSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-20(32)31(26-17-25(26)21-5-3-2-4-6-21)23-11-15-30(16-12-23)27(13-14-28)18-29(19-27)22-7-9-24(33)10-8-22/h2-6,22-26,33H,7-13,15-19H2,1H3/t22?,24?,25?,26-/m1/s1.
What are the key properties of N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide?
N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide has a molecular weight of 450.63 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide is sourced from PubChem (CID 118297709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).