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

C21H26ClF3N2O4 — CID 144899764

IUPAC(3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde
SMILESC=O.O=C(NC(C1CCCCC1)C(F)(F)F)N1C(=O)[C@H](Cc2cccc(Cl)c2)C1CO
InChIInChI=1S/C20H24ClF3N2O3.CH2O/c21-14-8-4-5-12(9-14)10-15-16(11-27)26(18(15)28)19(29)25-17(20(22,23)24)13-6-2-1-3-7-13;1-2/h4-5,8-9,13,15-17,27H,1-3,6-7,10-11H2,(H,25,29);1H2/t15-,16?,17?;/m1./s1
InChIKeySDJDVYQYNPZIRG-WNDXPBGESA-N
MW462.90 g/mol
LogP3.74
Rot. Bonds5

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

(3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde (PubChem CID 144899764) has the molecular formula C21H26ClF3N2O4 and a molecular weight of 462.90 g/mol. Its IUPAC name is (3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde.

Molecular Properties

Compound Name(3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde
PubChem CID144899764
Molecular FormulaC21H26ClF3N2O4
Molecular Weight462.90 g/mol
Exact Mass462.15
IUPAC Name(3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde
SMILESC=O.O=C(NC(C1CCCCC1)C(F)(F)F)N1C(=O)[C@H](Cc2cccc(Cl)c2)C1CO
InChIInChI=1S/C20H24ClF3N2O3.CH2O/c21-14-8-4-5-12(9-14)10-15-16(11-27)26(18(15)28)19(29)25-17(20(22,23)24)13-6-2-1-3-7-13;1-2/h4-5,8-9,13,15-17,27H,1-3,6-7,10-11H2,(H,25,29);1H2/t15-,16?,17?;/m1./s1
InChIKeySDJDVYQYNPZIRG-WNDXPBGESA-N
XLogP3.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chlorophenyl)methyl]-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123266017
(3R)-3-[(2-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide
CID 144899691
(3R)-3-[2-(3-chlorophenyl)ethyl]-1-[[(1S)-1-cyclooctyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 174179192
(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299786
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
CID 118299487
(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-(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
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[1-(3-methylphenyl)but-3-en-2-yl]-4-oxoazetidine-2-carboxylic acid
CID 163547769
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid
CID 118300601
propyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[2-(2-methylpropanoyloxymethoxy)-2-oxoethyl]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 159748027
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2-difluoropropyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
CID 118300591

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde?
The IUPAC name of (3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde (CID 144899764) is (3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde.
What is the SMILES notation for (3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde?
The canonical SMILES for (3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde is C=O.O=C(NC(C1CCCCC1)C(F)(F)F)N1C(=O)[C@H](Cc2cccc(Cl)c2)C1CO.
What is the InChIKey of (3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde?
The InChIKey is SDJDVYQYNPZIRG-WNDXPBGESA-N. The full InChI is InChI=1S/C20H24ClF3N2O3.CH2O/c21-14-8-4-5-12(9-14)10-15-16(11-27)26(18(15)28)19(29)25-17(20(22,23)24)13-6-2-1-3-7-13;1-2/h4-5,8-9,13,15-17,27H,1-3,6-7,10-11H2,(H,25,29);1H2/t15-,16?,17?;/m1./s1.
What are the key properties of (3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde?
(3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde has a molecular weight of 462.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-chlorophenyl)methyl]-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-(hydroxymethyl)-4-oxoazetidine-1-carboxamide;formaldehyde is sourced from PubChem (CID 144899764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).