N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide

C20H22F3N3O — CID 166798503

IUPACN-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide
SMILESCNc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C)c1cccc(F)c1
InChIInChI=1S/C20H22F3N3O/c1-24-17-9-4-3-8-16(17)18(19(27)25-14-11-20(22,23)12-14)26(2)15-7-5-6-13(21)10-15/h3-10,14,18,24H,11-12H2,1-2H3,(H,25,27)
InChIKeyXJBPFGLESGTFNV-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.96
Rot. Bonds6

About N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide

N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide (PubChem CID 166798503) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide
PubChem CID166798503
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC NameN-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide
SMILESCNc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C)c1cccc(F)c1
InChIInChI=1S/C20H22F3N3O/c1-24-17-9-4-3-8-16(17)18(19(27)25-14-11-20(22,23)12-14)26(2)15-7-5-6-13(21)10-15/h3-10,14,18,24H,11-12H2,1-2H3,(H,25,27)
InChIKeyXJBPFGLESGTFNV-UHFFFAOYSA-N
XLogP3.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 123289393
methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 71664419
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-2-carboxamide
CID 123460691
2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-formylanilino)acetamide;imidazolidin-2-one
CID 144779563
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)-5-oxopyrrolidine-2-carboxamide
CID 123830966
(3S)-1-(aziridin-1-ylsulfonyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 130470320
N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-formylanilino)acetamide
CID 144779420
(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
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide
CID 123151084
methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 71664436
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyridin-2-ylpyrrolidine-2-carboxamide
CID 90469108

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide (CID 166798503) is N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide is CNc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C)c1cccc(F)c1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide?
The InChIKey is XJBPFGLESGTFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-24-17-9-4-3-8-16(17)18(19(27)25-14-11-20(22,23)12-14)26(2)15-7-5-6-13(21)10-15/h3-10,14,18,24H,11-12H2,1-2H3,(H,25,27).
What are the key properties of N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide?
N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide has a molecular weight of 377.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-2-(3-fluoro-N-methylanilino)-2-[2-(methylamino)phenyl]acetamide is sourced from PubChem (CID 166798503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).