[1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate

C27H28F3N5O4 — CID 171540761

IUPAC[1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate
SMILESC=C1CCC(c2c(F)cc(N3CC(NC(=O)OC4CN(C(=O)N(C)c5ccc(F)cc5)C4)C3)cc2F)C(=O)N1
InChIInChI=1S/C27H28F3N5O4/c1-15-3-8-21(25(36)31-15)24-22(29)9-19(10-23(24)30)34-11-17(12-34)32-26(37)39-20-13-35(14-20)27(38)33(2)18-6-4-16(28)5-7-18/h4-7,9-10,17,20-21H,1,3,8,11-14H2,2H3,(H,31,36)(H,32,37)
InChIKeyGXHQHCICUMDQKY-UHFFFAOYSA-N
MW543.55 g/mol
LogP3.47
Rot. Bonds5

About [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate

[1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate (PubChem CID 171540761) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate
PubChem CID171540761
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC Name[1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate
SMILESC=C1CCC(c2c(F)cc(N3CC(NC(=O)OC4CN(C(=O)N(C)c5ccc(F)cc5)C4)C3)cc2F)C(=O)N1
InChIInChI=1S/C27H28F3N5O4/c1-15-3-8-21(25(36)31-15)24-22(29)9-19(10-23(24)30)34-11-17(12-34)32-26(37)39-20-13-35(14-20)27(38)33(2)18-6-4-16(28)5-7-18/h4-7,9-10,17,20-21H,1,3,8,11-14H2,2H3,(H,31,36)(H,32,37)
InChIKeyGXHQHCICUMDQKY-UHFFFAOYSA-N
XLogP3.47
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate?
The IUPAC name of [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate (CID 171540761) is [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate.
What is the SMILES notation for [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate?
The canonical SMILES for [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate is C=C1CCC(c2c(F)cc(N3CC(NC(=O)OC4CN(C(=O)N(C)c5ccc(F)cc5)C4)C3)cc2F)C(=O)N1.
What is the InChIKey of [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate?
The InChIKey is GXHQHCICUMDQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-15-3-8-21(25(36)31-15)24-22(29)9-19(10-23(24)30)34-11-17(12-34)32-26(37)39-20-13-35(14-20)27(38)33(2)18-6-4-16(28)5-7-18/h4-7,9-10,17,20-21H,1,3,8,11-14H2,2H3,(H,31,36)(H,32,37).
What are the key properties of [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate?
[1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate has a molecular weight of 543.55 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)-methylcarbamoyl]azetidin-3-yl] N-[1-[3,5-difluoro-4-(6-methylidene-2-oxopiperidin-3-yl)phenyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 171540761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).