(1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C18H14Cl2F3N3O2 — CID 118510785

IUPAC(1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H14Cl2F3N3O2/c1-26-11(7-14(25-26)18(21,22)23)15-12-4-5-13(28-12)16(15)17(27)24-8-2-3-9(19)10(20)6-8/h2-3,6-7,12-13H,4-5H2,1H3,(H,24,27)/t12-,13+/m0/s1
InChIKeyKPTOZTJASDJZSM-QWHCGFSZSA-N
MW432.23 g/mol
LogP4.70
Rot. Bonds3

About (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

(1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510785) has the molecular formula C18H14Cl2F3N3O2 and a molecular weight of 432.23 g/mol. Its IUPAC name is (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID118510785
Molecular FormulaC18H14Cl2F3N3O2
Molecular Weight432.23 g/mol
Exact Mass431.04
IUPAC Name(1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H14Cl2F3N3O2/c1-26-11(7-14(25-26)18(21,22)23)15-12-4-5-13(28-12)16(15)17(27)24-8-2-3-9(19)10(20)6-8/h2-3,6-7,12-13H,4-5H2,1H3,(H,24,27)/t12-,13+/m0/s1
InChIKeyKPTOZTJASDJZSM-QWHCGFSZSA-N
XLogP4.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide with MolForge

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Related Compounds

(1S,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510612
(1R,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510646
(1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510654
(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510695
(4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118518830
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 123162282
N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 123201490
(1R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 129287467
N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793455

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510785) is (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is Cn1nc(C(F)(F)F)cc1C1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is KPTOZTJASDJZSM-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O2/c1-26-11(7-14(25-26)18(21,22)23)15-12-4-5-13(28-12)16(15)17(27)24-8-2-3-9(19)10(20)6-8/h2-3,6-7,12-13H,4-5H2,1H3,(H,24,27)/t12-,13+/m0/s1.
What are the key properties of (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 432.23 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).