tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid

C29H21Cl3F7N3O4 — CID 138618629

About tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid

tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid (PubChem CID 138618629) has the molecular formula C29H21Cl3F7N3O4 and a molecular weight of 714.85 g/mol. Its IUPAC name is tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid
• PubChem CID: 138618629
• Molecular Formula: C29H21Cl3F7N3O4
• Molecular Weight: 714.85 g/mol
• Exact Mass: 713.05
• IUPAC Name: tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)c1ccc(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)cc(F)c2Cl)c1F
• InChI: InChI=1S/C29H21Cl3F7N3O4/c1-27(2,3)42(26(45)46)18-7-6-16(34)23(22(18)36)41-24(43)13-9-12(10-17(35)21(13)30)40-25(44)20-19(28(20,31)32)11-4-5-15(33)14(8-11)29(37,38)39/h4-10,19-20H,1-3H3,(H,40,44)(H,41,43)(H,45,46)/t19-,20+/m0/s1
• InChIKey: QBUUJKGZYBKACP-VQTJNVASSA-N
• XLogP: 8.98
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid (CID 138618629) is tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)cc(F)c2Cl)c1F.

What is the InChIKey of tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid?

The InChIKey is QBUUJKGZYBKACP-VQTJNVASSA-N. The full InChI is InChI=1S/C29H21Cl3F7N3O4/c1-27(2,3)42(26(45)46)18-7-6-16(34)23(22(18)36)41-24(43)13-9-12(10-17(35)21(13)30)40-25(44)20-19(28(20,31)32)11-4-5-15(33)14(8-11)29(37,38)39/h4-10,19-20H,1-3H3,(H,40,44)(H,41,43)(H,45,46)/t19-,20+/m0/s1.

What are the key properties of tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid?

tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid has a molecular weight of 714.85 g/mol, XLogP of 8.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]carbamic acid is sourced from PubChem (CID 138618629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).