(3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one

C23H30ClF3N2O3 — CID 174176534

IUPAC(3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one
SMILESCOC(NC(C1CCCCC1)C(F)(F)F)N1C(=O)[C@H](CCc2ccccc2Cl)C1C(C)=O
InChIInChI=1S/C23H30ClF3N2O3/c1-14(30)19-17(13-12-15-8-6-7-11-18(15)24)21(31)29(19)22(32-2)28-20(23(25,26)27)16-9-4-3-5-10-16/h6-8,11,16-17,19-20,22,28H,3-5,9-10,12-13H2,1-2H3/t17-,19?,20?,22?/m1/s1
InChIKeyUEWZZWHLLAYRCG-KWDOIIOISA-N
MW474.95 g/mol
LogP4.72
Rot. Bonds9

About (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one

(3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one (PubChem CID 174176534) has the molecular formula C23H30ClF3N2O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one.

Molecular Properties

Compound Name(3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one
PubChem CID174176534
Molecular FormulaC23H30ClF3N2O3
Molecular Weight474.95 g/mol
Exact Mass474.19
IUPAC Name(3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one
SMILESCOC(NC(C1CCCCC1)C(F)(F)F)N1C(=O)[C@H](CCc2ccccc2Cl)C1C(C)=O
InChIInChI=1S/C23H30ClF3N2O3/c1-14(30)19-17(13-12-15-8-6-7-11-18(15)24)21(31)29(19)22(32-2)28-20(23(25,26)27)16-9-4-3-5-10-16/h6-8,11,16-17,19-20,22,28H,3-5,9-10,12-13H2,1-2H3/t17-,19?,20?,22?/m1/s1
InChIKeyUEWZZWHLLAYRCG-KWDOIIOISA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[2-(2-chlorophenyl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299489
3-[2-(2-chlorophenyl)ethyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123873233
(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide
CID 144899691
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
CID 118299487
1-chloro-2-(2-cyclohexylethyl)benzene
CID 57280256
(2S,3R)-3-[2-(5-chloro-6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174176706
(2S,3R)-3-[2-(5-chloro-2-fluorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
CID 148722055
trans-(1R,4R)-2-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-oxo-4-(2-phenylethyl)cyclobutane-1-carboxylic acid
CID 138546254
[3-(2-chlorophenyl)-1-cyclohexyl-1-methoxypropan-2-yl]hydrazine
CID 105278665
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 174179192
3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
(2S,3R)-3-[2-(4-chlorophenyl)ethyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-4-oxoazetidine-2-carboxylic acid
CID 157356880

Frequently Asked Questions

What is the IUPAC name of (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one?
The IUPAC name of (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one (CID 174176534) is (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one.
What is the SMILES notation for (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one?
The canonical SMILES for (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one is COC(NC(C1CCCCC1)C(F)(F)F)N1C(=O)[C@H](CCc2ccccc2Cl)C1C(C)=O.
What is the InChIKey of (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one?
The InChIKey is UEWZZWHLLAYRCG-KWDOIIOISA-N. The full InChI is InChI=1S/C23H30ClF3N2O3/c1-14(30)19-17(13-12-15-8-6-7-11-18(15)24)21(31)29(19)22(32-2)28-20(23(25,26)27)16-9-4-3-5-10-16/h6-8,11,16-17,19-20,22,28H,3-5,9-10,12-13H2,1-2H3/t17-,19?,20?,22?/m1/s1.
What are the key properties of (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one?
(3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one has a molecular weight of 474.95 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one is sourced from PubChem (CID 174176534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).