(1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C19H13Cl2F3N2O2 — CID 118510768

IUPAC(1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H13Cl2F3N2O2/c20-10-5-4-9(8-11(10)21)25-18(27)17-14-7-6-13(28-14)16(17)12-2-1-3-15(26-12)19(22,23)24/h1-5,8,13-14H,6-7H2,(H,25,27)/t13-,14+/m0/s1
InChIKeyMYWQPAWVFFIIML-UONOGXRCSA-N
MW429.23 g/mol
LogP5.36
Rot. Bonds3

About (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510768) has the molecular formula C19H13Cl2F3N2O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510768
Molecular FormulaC19H13Cl2F3N2O2
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Name(1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H13Cl2F3N2O2/c20-10-5-4-9(8-11(10)21)25-18(27)17-14-7-6-13(28-14)16(17)12-2-1-3-15(26-12)19(22,23)24/h1-5,8,13-14H,6-7H2,(H,25,27)/t13-,14+/m0/s1
InChIKeyMYWQPAWVFFIIML-UONOGXRCSA-N
XLogP5.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510768) is (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)C1=C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is MYWQPAWVFFIIML-UONOGXRCSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2/c20-10-5-4-9(8-11(10)21)25-18(27)17-14-7-6-13(28-14)16(17)12-2-1-3-15(26-12)19(22,23)24/h1-5,8,13-14H,6-7H2,(H,25,27)/t13-,14+/m0/s1.
What are the key properties of (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 429.23 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).