N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H28F3N3O3 — CID 46927116

IUPACN-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccccc3)CC2)C1
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-8-4-5-17(13-19)23(33)29-14-22(32)30-20-15-31(16-20)21-9-11-24(34,12-10-21)18-6-2-1-3-7-18/h1-8,13,20-21,34H,9-12,14-16H2,(H,29,33)(H,30,32)
InChIKeyQCPLMEBVJKAVGY-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.07
Rot. Bonds6

About N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46927116) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46927116
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC NameN-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccccc3)CC2)C1
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-8-4-5-17(13-19)23(33)29-14-22(32)30-20-15-31(16-20)21-9-11-24(34,12-10-21)18-6-2-1-3-7-18/h1-8,13,20-21,34H,9-12,14-16H2,(H,29,33)(H,30,32)
InChIKeyQCPLMEBVJKAVGY-UHFFFAOYSA-N
XLogP3.07
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[trans-4-(3-Amino-3-Oxopropyl)-4-Phenylcyclohexyl]-N-Cyclopropyl-4-[(1s)-2,2,2-Trifluoro-1-Hydroxy-1-Methylethyl]benzamide
CID 25019309
N-[2-[[(3R)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402219
N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hydroxy-4-p-tolylcyclohexyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10007642
N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10186010
N-(2-{(3S)-3-[(4-Hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl}-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 11237168
N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 11756884
N-cyclopropyl-N-((1r,4S)-4-hydroxy-4-phenylcyclohexyl)-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25017526
N-((4S)-4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25018029
N-[2-[[1-(4-hydroxy-4-thiophen-2-ylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241120
N-{[1-(4-Phenyl-cyclohexyl)-azetidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 49763571
N-{[1-(4-Fluoro-4-phenyl-cyclohexyl)-azetidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 49763574
N-{[1-(4-Amino-4-phenyl-cyclohexyl)-azetidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 49763575

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46927116) is N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)(c3ccccc3)CC2)C1.
What is the InChIKey of N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QCPLMEBVJKAVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c26-25(27,28)19-8-4-5-17(13-19)23(33)29-14-22(32)30-20-15-31(16-20)21-9-11-24(34,12-10-21)18-6-2-1-3-7-18/h1-8,13,20-21,34H,9-12,14-16H2,(H,29,33)(H,30,32).
What are the key properties of N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 475.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46927116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).