methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate

C22H21ClF3N3O4 — CID 71664419

IUPACmethyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl
InChIInChI=1S/C22H21ClF3N3O4/c1-33-21(32)27-12-18(30)29(15-6-4-5-13(24)9-15)19(16-7-2-3-8-17(16)23)20(31)28-14-10-22(25,26)11-14/h2-9,14,19H,10-12H2,1H3,(H,27,32)(H,28,31)
InChIKeyRMZHSLOMHVADEP-UHFFFAOYSA-N
MW483.87 g/mol
LogP3.82
Rot. Bonds7

About methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate

methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate (PubChem CID 71664419) has the molecular formula C22H21ClF3N3O4 and a molecular weight of 483.87 g/mol. Its IUPAC name is methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
PubChem CID71664419
Molecular FormulaC22H21ClF3N3O4
Molecular Weight483.87 g/mol
Exact Mass483.12
IUPAC Namemethyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl
InChIInChI=1S/C22H21ClF3N3O4/c1-33-21(32)27-12-18(30)29(15-6-4-5-13(24)9-15)19(16-7-2-3-8-17(16)23)20(31)28-14-10-22(25,26)11-14/h2-9,14,19H,10-12H2,1H3,(H,27,32)(H,28,31)
InChIKeyRMZHSLOMHVADEP-UHFFFAOYSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 71664436
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 123830966
tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 123860596
methyl 4-[[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 123152243
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-2-carboxamide
CID 123460691
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 123289393
tert-butyl (4S)-4-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-2-oxoimidazolidine-1-carboxylate
CID 155769566
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide
CID 123151084
(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide;(3R)-1-(aziridin-1-ylsulfonyl)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 160553412
2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide
CID 123762806
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane
CID 159268298
2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-formylanilino)acetamide;imidazolidin-2-one
CID 144779563

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate (CID 71664419) is methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate is COC(=O)NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl.
What is the InChIKey of methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
The InChIKey is RMZHSLOMHVADEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O4/c1-33-21(32)27-12-18(30)29(15-6-4-5-13(24)9-15)19(16-7-2-3-8-17(16)23)20(31)28-14-10-22(25,26)11-14/h2-9,14,19H,10-12H2,1H3,(H,27,32)(H,28,31).
What are the key properties of methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate has a molecular weight of 483.87 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 71664419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).