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

C27H35F3N4O2 — CID 118292489

IUPACN-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESN#CCC1(N2CCC(N(C(=O)C(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C27H35F3N4O2/c28-27(29,30)25(36)34(24-16-23(24)19-4-2-1-3-5-19)21-10-14-33(15-11-21)26(12-13-31)17-32(18-26)20-6-8-22(35)9-7-20/h1-5,20-24,35H,6-12,14-18H2/t20?,22?,23-,24+/m0/s1
InChIKeyMTJGQLPUBDNOBX-LGOQJGIVSA-N
MW504.60 g/mol
LogP3.67
Rot. Bonds6

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

N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide (PubChem CID 118292489) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
PubChem CID118292489
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC NameN-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
SMILESN#CCC1(N2CCC(N(C(=O)C(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C2CCC(O)CC2)C1
InChIInChI=1S/C27H35F3N4O2/c28-27(29,30)25(36)34(24-16-23(24)19-4-2-1-3-5-19)21-10-14-33(15-11-21)26(12-13-31)17-32(18-26)20-6-8-22(35)9-7-20/h1-5,20-24,35H,6-12,14-18H2/t20?,22?,23-,24+/m0/s1
InChIKeyMTJGQLPUBDNOBX-LGOQJGIVSA-N
XLogP3.67
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US9994546, Example 103
CID 118297911
US9994546, Example 72
CID 118297853
N-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
CID 118292246
N-{1-[3-(cyanomethyl)-1-methylazetidin-3-yl]piperidin-4-yl}-2,2,2-trifluoro-N-(trans-2-phenylcyclopropyl)acetamide
CID 118292248
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)-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
N-[1-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-(cyanomethyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 173595414
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-(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 N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The IUPAC name of 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) is N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide.
What is the SMILES notation for N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The canonical SMILES for N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide is N#CCC1(N2CCC(N(C(=O)C(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C2CCC(O)CC2)C1.
What is the InChIKey of N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
The InChIKey is MTJGQLPUBDNOBX-LGOQJGIVSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c28-27(29,30)25(36)34(24-16-23(24)19-4-2-1-3-5-19)21-10-14-33(15-11-21)26(12-13-31)17-32(18-26)20-6-8-22(35)9-7-20/h1-5,20-24,35H,6-12,14-18H2/t20?,22?,23-,24+/m0/s1.
What are the key properties of N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide?
N-[1-[3-(cyanomethyl)-1-(4-hydroxycyclohexyl)azetidin-3-yl]piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide has a molecular weight of 504.60 g/mol, XLogP of 3.67, 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]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide is sourced from PubChem (CID 118292489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).