tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate

C33H29Cl3F6N2O4 — CID 162183953

About tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate

tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate (PubChem CID 162183953) has the molecular formula C33H29Cl3F6N2O4 and a molecular weight of 737.95 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate
• PubChem CID: 162183953
• Molecular Formula: C33H29Cl3F6N2O4
• Molecular Weight: 737.95 g/mol
• Exact Mass: 736.11
• IUPAC Name: tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate
• SMILES: CCCN(C(=O)OC(C)(C)C)c1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C33H29Cl3F6N2O4/c1-5-12-44(30(47)48-31(2,3)4)28-23(38)11-7-17(27(28)39)14-24(45)19-15-18(8-9-21(19)34)43-29(46)26-25(32(26,35)36)16-6-10-22(37)20(13-16)33(40,41)42/h6-11,13,15,25-26H,5,12,14H2,1-4H3,(H,43,46)/t25-,26+/m0/s1
• InChIKey: ZPKJDVSXRQHKMJ-IZZNHLLZSA-N
• XLogP: 9.88
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
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-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate (CID 162183953) is tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)c1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate?

The InChIKey is ZPKJDVSXRQHKMJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C33H29Cl3F6N2O4/c1-5-12-44(30(47)48-31(2,3)4)28-23(38)11-7-17(27(28)39)14-24(45)19-15-18(8-9-21(19)34)43-29(46)26-25(32(26,35)36)16-6-10-22(37)20(13-16)33(40,41)42/h6-11,13,15,25-26H,5,12,14H2,1-4H3,(H,43,46)/t25-,26+/m0/s1.

What are the key properties of tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate?

tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate has a molecular weight of 737.95 g/mol, XLogP of 9.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2,6-difluorophenyl]-N-propylcarbamate is sourced from PubChem (CID 162183953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).