tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate

C23H22Cl3F2N3O4 — CID 166988742

About tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate

tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate (PubChem CID 166988742) has the molecular formula C23H22Cl3F2N3O4 and a molecular weight of 548.80 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate
• PubChem CID: 166988742
• Molecular Formula: C23H22Cl3F2N3O4
• Molecular Weight: 548.80 g/mol
• Exact Mass: 547.06
• IUPAC Name: tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate
• SMILES: Cc1cc(NC(=O)C2CC2(Cl)Cl)cc(C(=O)Nc2c(F)ccc(NC(=O)OC(C)(C)C)c2F)c1Cl
• InChI: InChI=1S/C23H22Cl3F2N3O4/c1-10-7-11(29-20(33)13-9-23(13,25)26)8-12(16(10)24)19(32)31-18-14(27)5-6-15(17(18)28)30-21(34)35-22(2,3)4/h5-8,13H,9H2,1-4H3,(H,29,33)(H,30,34)(H,31,32)
• InChIKey: RQJQLYHJOUMPPH-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.80
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate (CID 166988742) is tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate is Cc1cc(NC(=O)C2CC2(Cl)Cl)cc(C(=O)Nc2c(F)ccc(NC(=O)OC(C)(C)C)c2F)c1Cl.

What is the InChIKey of tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate?

The InChIKey is RQJQLYHJOUMPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3F2N3O4/c1-10-7-11(29-20(33)13-9-23(13,25)26)8-12(16(10)24)19(32)31-18-14(27)5-6-15(17(18)28)30-21(34)35-22(2,3)4/h5-8,13H,9H2,1-4H3,(H,29,33)(H,30,34)(H,31,32).

What are the key properties of tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate?

tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate has a molecular weight of 548.80 g/mol, XLogP of 6.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate is sourced from PubChem (CID 166988742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).