(3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate

C24H29ClF2N4O6 — CID 171640161

About (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate

(3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 171640161) has the molecular formula C24H29ClF2N4O6 and a molecular weight of 542.97 g/mol. Its IUPAC name is (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 171640161
• Molecular Formula: C24H29ClF2N4O6
• Molecular Weight: 542.97 g/mol
• Exact Mass: 542.17
• IUPAC Name: (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: CNC(=O)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)OCC1CCCC(F)(F)C1
• InChI: InChI=1S/C24H29ClF2N4O6/c1-28-22(35)19(32)18(9-14-6-8-29-20(14)33)30-21(34)16-10-15(25)4-5-17(16)31-23(36)37-12-13-3-2-7-24(26,27)11-13/h4-5,10,13-14,18H,2-3,6-9,11-12H2,1H3,(H,28,35)(H,29,33)(H,30,34)(H,31,36)
• InChIKey: CSCFUCWKUIAKJS-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.97
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate (CID 171640161) is (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate is CNC(=O)C(=O)C(CC1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)OCC1CCCC(F)(F)C1.

What is the InChIKey of (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is CSCFUCWKUIAKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N4O6/c1-28-22(35)19(32)18(9-14-6-8-29-20(14)33)30-21(34)16-10-15(25)4-5-17(16)31-23(36)37-12-13-3-2-7-24(26,27)11-13/h4-5,10,13-14,18H,2-3,6-9,11-12H2,1H3,(H,28,35)(H,29,33)(H,30,34)(H,31,36).

What are the key properties of (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate?

(3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 542.97 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluorocyclohexyl)methyl N-[4-chloro-2-[[4-(methylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171640161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).