(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide

C20H24ClF3N2O3 — CID 144899691

IUPAC(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide
SMILESO=C(NC(C1CCCCC1)C(F)(F)F)N1C(=O)[C@H](Cc2ccccc2Cl)C1CO
InChIInChI=1S/C20H24ClF3N2O3/c21-15-9-5-4-8-13(15)10-14-16(11-27)26(18(14)28)19(29)25-17(20(22,23)24)12-6-2-1-3-7-12/h4-5,8-9,12,14,16-17,27H,1-3,6-7,10-11H2,(H,25,29)/t14-,16?,17?/m1/s1
InChIKeyRZTCVBRPRAVGAL-ODIFPOPNSA-N
MW432.87 g/mol
LogP3.92
Rot. Bonds5

About (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide

(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide (PubChem CID 144899691) has the molecular formula C20H24ClF3N2O3 and a molecular weight of 432.87 g/mol. Its IUPAC name is (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide
PubChem CID144899691
Molecular FormulaC20H24ClF3N2O3
Molecular Weight432.87 g/mol
Exact Mass432.14
IUPAC Name(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide
SMILESO=C(NC(C1CCCCC1)C(F)(F)F)N1C(=O)[C@H](Cc2ccccc2Cl)C1CO
InChIInChI=1S/C20H24ClF3N2O3/c21-15-9-5-4-8-13(15)10-14-16(11-27)26(18(14)28)19(29)25-17(20(22,23)24)12-6-2-1-3-7-12/h4-5,8-9,12,14,16-17,27H,1-3,6-7,10-11H2,(H,25,29)/t14-,16?,17?/m1/s1
InChIKeyRZTCVBRPRAVGAL-ODIFPOPNSA-N
XLogP3.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde
CID 144899764
(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
3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
(3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 174178070
(2S,3R)-3-[(3-amino-2-methanimidoylphenyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299759
(3R)-4-acetyl-3-[2-(2-chlorophenyl)ethyl]-1-[[(1-cyclohexyl-2,2,2-trifluoroethyl)amino]-methoxymethyl]azetidin-2-one
CID 174176534
(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299786
3-[(3-chloro-2,3-dihydropyridin-5-yl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123379510
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
CID 135169110
(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)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 135169055

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide?
The IUPAC name of (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide (CID 144899691) is (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide is O=C(NC(C1CCCCC1)C(F)(F)F)N1C(=O)[C@H](Cc2ccccc2Cl)C1CO.
What is the InChIKey of (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide?
The InChIKey is RZTCVBRPRAVGAL-ODIFPOPNSA-N. The full InChI is InChI=1S/C20H24ClF3N2O3/c21-15-9-5-4-8-13(15)10-14-16(11-27)26(18(14)28)19(29)25-17(20(22,23)24)12-6-2-1-3-7-12/h4-5,8-9,12,14,16-17,27H,1-3,6-7,10-11H2,(H,25,29)/t14-,16?,17?/m1/s1.
What are the key properties of (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide?
(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide has a molecular weight of 432.87 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 144899691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).