trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide

C15H13Cl3F3NO — CID 1115926

IUPACtrans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H13Cl3F3NO/c1-14(2)8(6-11(17)18)12(14)13(23)22-10-5-7(15(19,20)21)3-4-9(10)16/h3-6,8,12H,1-2H3,(H,22,23)/t8-,12-/m1/s1
InChIKeyZBYBTAOQJQRRNB-PRHODGIISA-N
MW386.63 g/mol
LogP5.89
Rot. Bonds3

About trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide

trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 1115926) has the molecular formula C15H13Cl3F3NO and a molecular weight of 386.63 g/mol. Its IUPAC name is trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID1115926
Molecular FormulaC15H13Cl3F3NO
Molecular Weight386.63 g/mol
Exact Mass385.00
IUPAC Nametrans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H13Cl3F3NO/c1-14(2)8(6-11(17)18)12(14)13(23)22-10-5-7(15(19,20)21)3-4-9(10)16/h3-6,8,12H,1-2H3,(H,22,23)/t8-,12-/m1/s1
InChIKeyZBYBTAOQJQRRNB-PRHODGIISA-N
XLogP5.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.63
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,2-dichloroethenyl)-N-(3,4-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 4021409
(1S,2R,3R,4S)-1,4,5,6,7,7-hexachloro-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98527752
3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 66033051
trans-(1S,3S)-N-(3-chloro-4-methylphenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 706303
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-naphthalen-1-ylcyclopropane-1-carboxamide
CID 679853
bis(trans-(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide);trans-(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-N-(2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 139076764
2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
CID 3571392
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120795
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 1115926) is trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is ZBYBTAOQJQRRNB-PRHODGIISA-N. The full InChI is InChI=1S/C15H13Cl3F3NO/c1-14(2)8(6-11(17)18)12(14)13(23)22-10-5-7(15(19,20)21)3-4-9(10)16/h3-6,8,12H,1-2H3,(H,22,23)/t8-,12-/m1/s1.
What are the key properties of trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 386.63 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 1115926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).