trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide

C27H17Cl4F5N2O3 — CID 159717907

About trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 159717907) has the molecular formula C27H17Cl4F5N2O3 and a molecular weight of 654.25 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 159717907
• Molecular Formula: C27H17Cl4F5N2O3
• Molecular Weight: 654.25 g/mol
• Exact Mass: 651.99
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
• SMILES: CN(C(=O)C(F)F)c1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C27H17Cl4F5N2O3/c1-38(26(41)24(35)36)23-18(33)7-3-12(22(23)34)9-19(39)14-10-13(4-5-15(14)28)37-25(40)21-20(27(21,30)31)11-2-6-17(32)16(29)8-11/h2-8,10,20-21,24H,9H2,1H3,(H,37,40)/t20-,21+/m0/s1
• InChIKey: MZQWTMLJPYJYID-LEWJYISDSA-N
• XLogP: 7.59
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.25
LogP ≤ 5	7.59
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-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide (CID 159717907) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide is CN(C(=O)C(F)F)c1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide?

The InChIKey is MZQWTMLJPYJYID-LEWJYISDSA-N. The full InChI is InChI=1S/C27H17Cl4F5N2O3/c1-38(26(41)24(35)36)23-18(33)7-3-12(22(23)34)9-19(39)14-10-13(4-5-15(14)28)37-25(40)21-20(27(21,30)31)11-2-6-17(32)16(29)8-11/h2-8,10,20-21,24H,9H2,1H3,(H,37,40)/t20-,21+/m0/s1.

What are the key properties of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide?

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 654.25 g/mol, XLogP of 7.59, 8 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-[4-chloro-3-[2-[3-[(2,2-difluoroacetyl)-methylamino]-2,4-difluorophenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159717907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).