[4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate

C20H18ClF3N2O3 — CID 141338173

IUPAC[4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate
SMILESCC1(C(=O)NCc2ccc(Cl)cc2)CCN1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O3/c1-19(17(27)25-12-13-2-6-15(21)7-3-13)10-11-26(19)18(28)29-16-8-4-14(5-9-16)20(22,23)24/h2-9H,10-12H2,1H3,(H,25,27)
InChIKeyLFNRWYYBUQQEEI-UHFFFAOYSA-N
MW426.82 g/mol
LogP4.64
Rot. Bonds4

About [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate

[4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate (PubChem CID 141338173) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate
PubChem CID141338173
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name[4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate
SMILESCC1(C(=O)NCc2ccc(Cl)cc2)CCN1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O3/c1-19(17(27)25-12-13-2-6-15(21)7-3-13)10-11-26(19)18(28)29-16-8-4-14(5-9-16)20(22,23)24/h2-9H,10-12H2,1H3,(H,25,27)
InChIKeyLFNRWYYBUQQEEI-UHFFFAOYSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]azetidine-2-carboxamide
CID 70558670
N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 167969291
tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium
CID 142545157
4-amino-N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]butanamide
CID 143603942
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2555475
2-(3-methylazetidin-3-yl)oxy-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 102611007
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582
N-[(4-tert-butylphenyl)methyl]-1,2-dimethylpiperidine-2-carboxamide
CID 46948570
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803102
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
4-(4-methoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 47720644
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650171

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate (CID 141338173) is [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate is CC1(C(=O)NCc2ccc(Cl)cc2)CCN1C(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate?
The InChIKey is LFNRWYYBUQQEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c1-19(17(27)25-12-13-2-6-15(21)7-3-13)10-11-26(19)18(28)29-16-8-4-14(5-9-16)20(22,23)24/h2-9H,10-12H2,1H3,(H,25,27).
What are the key properties of [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate?
[4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate has a molecular weight of 426.82 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 141338173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).