trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

C29H19Cl5F5NO3S — CID 158687141

IUPACtrans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCC(SC(F)(F)F)C(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
InChIInChI=1S/C29H19Cl5F5NO3S/c1-12(44-29(37,38)39)22(41)11-17-21(35)7-3-14(26(17)36)9-23(42)16-10-15(4-6-18(16)30)40-27(43)25-24(28(25,33)34)13-2-5-19(31)20(32)8-13/h2-8,10,12,24-25H,9,11H2,1H3,(H,40,43)/t12?,24-,25+/m0/s1
InChIKeyIFWOMZRNGXHQHR-APSDFOGFSA-N
MW733.80 g/mol
LogP9.63
Rot. Bonds10

About trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 158687141) has the molecular formula C29H19Cl5F5NO3S and a molecular weight of 733.80 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID158687141
Molecular FormulaC29H19Cl5F5NO3S
Molecular Weight733.80 g/mol
Exact Mass730.94
IUPAC Nametrans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCC(SC(F)(F)F)C(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
InChIInChI=1S/C29H19Cl5F5NO3S/c1-12(44-29(37,38)39)22(41)11-17-21(35)7-3-14(26(17)36)9-23(42)16-10-15(4-6-18(16)30)40-27(43)25-24(28(25,33)34)13-2-5-19(31)20(32)8-13/h2-8,10,12,24-25H,9,11H2,1H3,(H,40,43)/t12?,24-,25+/m0/s1
InChIKeyIFWOMZRNGXHQHR-APSDFOGFSA-N
XLogP9.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.80
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(4,4,4-trifluoro-2-oxobutyl)phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 159224566
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(3-methoxy-2-oxobutyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 157352293
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-(5,5,5-trifluoro-3-methyl-2,4-dioxopentyl)phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 159873175
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethoxy)propyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 148697255
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
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfonyl)propyl]phenyl]acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 159470639
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[5,5,5-trifluoro-2-oxo-4-(trifluoromethyl)pentyl]phenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 148600269
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-2-(oxolan-2-yl)ethyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 147122697
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(4-cyano-2-oxobutyl)-2,4-difluorophenyl]acetyl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 148638999
(3R)-2,2-dichloro-N-[4-chloro-3-[2-[2-chloro-4-fluoro-3-(2-oxopropyl)phenyl]acetyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 161026065
trans-(1R,3R)-2,2-dichloro-N-[3-[2-[2,4-difluoro-3-(3,3,3-trifluoro-2-oxopropyl)phenyl]acetyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 157246081
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 147715435

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 158687141) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is CC(SC(F)(F)F)C(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.
What is the InChIKey of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is IFWOMZRNGXHQHR-APSDFOGFSA-N. The full InChI is InChI=1S/C29H19Cl5F5NO3S/c1-12(44-29(37,38)39)22(41)11-17-21(35)7-3-14(26(17)36)9-23(42)16-10-15(4-6-18(16)30)40-27(43)25-24(28(25,33)34)13-2-5-19(31)20(32)8-13/h2-8,10,12,24-25H,9,11H2,1H3,(H,40,43)/t12?,24-,25+/m0/s1.
What are the key properties of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide?
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 733.80 g/mol, XLogP of 9.63, 10 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-[2,4-difluoro-3-[2-oxo-3-(trifluoromethylsulfanyl)butyl]phenyl]acetyl]phenyl]-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158687141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).