methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate

C22H20Cl2F3N3O4 — CID 71664436

IUPACmethyl N-[2-(N-[1-(2,6-dichlorophenyl)-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)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H20Cl2F3N3O4/c1-34-21(33)28-11-17(31)30(14-5-2-4-12(25)8-14)19(18-15(23)6-3-7-16(18)24)20(32)29-13-9-22(26,27)10-13/h2-8,13,19H,9-11H2,1H3,(H,28,33)(H,29,32)
InChIKeyXXZMONWIRBEGMN-UHFFFAOYSA-N
MW518.32 g/mol
LogP4.48
Rot. Bonds7

About methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate

methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate (PubChem CID 71664436) has the molecular formula C22H20Cl2F3N3O4 and a molecular weight of 518.32 g/mol. Its IUPAC name is methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
PubChem CID71664436
Molecular FormulaC22H20Cl2F3N3O4
Molecular Weight518.32 g/mol
Exact Mass517.08
IUPAC Namemethyl N-[2-(N-[1-(2,6-dichlorophenyl)-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)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H20Cl2F3N3O4/c1-34-21(33)28-11-17(31)30(14-5-2-4-12(25)8-14)19(18-15(23)6-3-7-16(18)24)20(32)29-13-9-22(26,27)10-13/h2-8,13,19H,9-11H2,1H3,(H,28,33)(H,29,32)
InChIKeyXXZMONWIRBEGMN-UHFFFAOYSA-N
XLogP4.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.32
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate (CID 71664436) is methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-(N-[1-(2,6-dichlorophenyl)-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)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
The InChIKey is XXZMONWIRBEGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N3O4/c1-34-21(33)28-11-17(31)30(14-5-2-4-12(25)8-14)19(18-15(23)6-3-7-16(18)24)20(32)29-13-9-22(26,27)10-13/h2-8,13,19H,9-11H2,1H3,(H,28,33)(H,29,32).
What are the key properties of methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate has a molecular weight of 518.32 g/mol, XLogP of 4.48, 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-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 71664436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).