trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C28H15Cl2F10NO3 — CID 159482830

About trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 159482830) has the molecular formula C28H15Cl2F10NO3 and a molecular weight of 674.32 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 159482830
• Molecular Formula: C28H15Cl2F10NO3
• Molecular Weight: 674.32 g/mol
• Exact Mass: 673.03
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Cc1cc(CC(=O)C(F)F)c(F)cc1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)cc(F)c1F
• InChI: InChI=1S/C28H15Cl2F10NO3/c29-27(30)22(10-1-2-16(31)15(4-10)28(38,39)40)23(27)26(44)41-13-7-14(24(35)19(34)8-13)20(42)5-11-3-12(6-21(43)25(36)37)18(33)9-17(11)32/h1-4,7-9,22-23,25H,5-6H2,(H,41,44)/t22-,23+/m0/s1
• InChIKey: LXFGFHKUZVDODY-XZOQPEGZSA-N
• XLogP: 7.73
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.32
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
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 trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 159482830) is trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Cc1cc(CC(=O)C(F)F)c(F)cc1F)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)cc(F)c1F.

What is the InChIKey of trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is LXFGFHKUZVDODY-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H15Cl2F10NO3/c29-27(30)22(10-1-2-16(31)15(4-10)28(38,39)40)23(27)26(44)41-13-7-14(24(35)19(34)8-13)20(42)5-11-3-12(6-21(43)25(36)37)18(33)9-17(11)32/h1-4,7-9,22-23,25H,5-6H2,(H,41,44)/t22-,23+/m0/s1.

What are the key properties of trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 674.32 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dichloro-N-[3-[2-[5-(3,3-difluoro-2-oxopropyl)-2,4-difluorophenyl]acetyl]-4,5-difluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159482830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).