(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

C16H7Cl7F3NO3 — CID 98527752

IUPAC(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
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C16H7Cl7F3NO3/c17-5-2-1-4(15(24,25)26)3-6(5)27-11(28)7-8(12(29)30)14(21)10(19)9(18)13(7,20)16(14,22)23/h1-3,7-8H,(H,27,28)(H,29,30)/t7-,8-,13+,14+/m1/s1
InChIKeyQRSAKDDGTUBSLW-WTVOAAGRSA-N
MW566.40 g/mol
LogP6.46
Rot. Bonds3

About (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

(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 (PubChem CID 98527752) has the molecular formula C16H7Cl7F3NO3 and a molecular weight of 566.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98527752
Molecular FormulaC16H7Cl7F3NO3
Molecular Weight566.40 g/mol
Exact Mass562.82
IUPAC Name(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
SMILESO=C(O)[C@H]1[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C16H7Cl7F3NO3/c17-5-2-1-4(15(24,25)26)3-6(5)27-11(28)7-8(12(29)30)14(21)10(19)9(18)13(7,20)16(14,22)23/h1-3,7-8H,(H,27,28)(H,29,30)/t7-,8-,13+,14+/m1/s1
InChIKeyQRSAKDDGTUBSLW-WTVOAAGRSA-N
XLogP6.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.40
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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CID 1115926
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-1-phenylpyrrolidine-2-carboxamide
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3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 66033051
(1S,2S,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(4-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98545500
(1R,2R,3R,4S)-3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555080
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
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(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
CID 80599070
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120795
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599
(1S,2R,3S,4S)-1,4,5,6,7,7-hexachloro-3-[(2,5-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98118238

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (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?
The InChIKey is QRSAKDDGTUBSLW-WTVOAAGRSA-N. The full InChI is InChI=1S/C16H7Cl7F3NO3/c17-5-2-1-4(15(24,25)26)3-6(5)27-11(28)7-8(12(29)30)14(21)10(19)9(18)13(7,20)16(14,22)23/h1-3,7-8H,(H,27,28)(H,29,30)/t7-,8-,13+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.40 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98527752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).