trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C33H28Cl3F6NO4 — CID 147280928

About trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 147280928) has the molecular formula C33H28Cl3F6NO4 and a molecular weight of 722.94 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 147280928
• Molecular Formula: C33H28Cl3F6NO4
• Molecular Weight: 722.94 g/mol
• Exact Mass: 721.10
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: CCCC(OCC)C(=O)Cc1c(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/C33H28Cl3F6NO4/c1-3-5-27(47-4-2)26(45)15-20-23(37)10-7-17(30(20)39)13-25(44)19-14-18(8-9-22(19)34)43-31(46)29-28(32(29,35)36)16-6-11-24(38)21(12-16)33(40,41)42/h6-12,14,27-29H,3-5,13,15H2,1-2H3,(H,43,46)/t27?,28-,29+/m0/s1
• InChIKey: CSHBHAGKBIJCKM-CVWZLOPKSA-N
• XLogP: 9.04
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.94
LogP ≤ 5	9.04
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 trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 147280928) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CCCC(OCC)C(=O)Cc1c(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 trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is CSHBHAGKBIJCKM-CVWZLOPKSA-N. The full InChI is InChI=1S/C33H28Cl3F6NO4/c1-3-5-27(47-4-2)26(45)15-20-23(37)10-7-17(30(20)39)13-25(44)19-14-18(8-9-22(19)34)43-31(46)29-28(32(29,35)36)16-6-11-24(38)21(12-16)33(40,41)42/h6-12,14,27-29H,3-5,13,15H2,1-2H3,(H,43,46)/t27?,28-,29+/m0/s1.

What are the key properties of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 722.94 g/mol, XLogP of 9.04, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-ethoxy-2-oxohexyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 147280928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).