[3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate

C23H19ClF2N4O4 — CID 170170913

IUPAC[3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate
SMILESCc1c(C#N)cc(OC(N)=O)c(C2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)c1Cl
InChIInChI=1S/C23H19ClF2N4O4/c1-10-11(7-27)4-17(34-23(28)33)19(21(10)24)12-8-30(9-12)13-5-15(25)20(16(26)6-13)14-2-3-18(31)29-22(14)32/h4-6,12,14H,2-3,8-9H2,1H3,(H2,28,33)(H,29,31,32)
InChIKeyISUIMZDRSFPPLE-UHFFFAOYSA-N
MW488.88 g/mol
LogP3.38
Rot. Bonds4

About [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate

[3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate (PubChem CID 170170913) has the molecular formula C23H19ClF2N4O4 and a molecular weight of 488.88 g/mol. Its IUPAC name is [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate.

Molecular Properties

Compound Name[3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate
PubChem CID170170913
Molecular FormulaC23H19ClF2N4O4
Molecular Weight488.88 g/mol
Exact Mass488.11
IUPAC Name[3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate
SMILESCc1c(C#N)cc(OC(N)=O)c(C2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)c1Cl
InChIInChI=1S/C23H19ClF2N4O4/c1-10-11(7-27)4-17(34-23(28)33)19(21(10)24)12-8-30(9-12)13-5-15(25)20(16(26)6-13)14-2-3-18(31)29-22(14)32/h4-6,12,14H,2-3,8-9H2,1H3,(H2,28,33)(H,29,31,32)
InChIKeyISUIMZDRSFPPLE-UHFFFAOYSA-N
XLogP3.38
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate?
The IUPAC name of [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate (CID 170170913) is [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate.
What is the SMILES notation for [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate?
The canonical SMILES for [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate is Cc1c(C#N)cc(OC(N)=O)c(C2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)c1Cl.
What is the InChIKey of [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate?
The InChIKey is ISUIMZDRSFPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O4/c1-10-11(7-27)4-17(34-23(28)33)19(21(10)24)12-8-30(9-12)13-5-15(25)20(16(26)6-13)14-2-3-18(31)29-22(14)32/h4-6,12,14H,2-3,8-9H2,1H3,(H2,28,33)(H,29,31,32).
What are the key properties of [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate?
[3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate has a molecular weight of 488.88 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-cyano-2-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]-4-methylphenyl] carbamate is sourced from PubChem (CID 170170913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).