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

C18H16Cl2F3N3O2 — CID 118510654

IUPAC(1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H16Cl2F3N3O2/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/h2-3,6-7,12-13,15-16H,4-5H2,1H3,(H,24,27)/t12-,13+,15-,16-/m0/s1
InChIKeyPAIQAKBTYYBSKX-XRGAULLZSA-N
MW434.25 g/mol
LogP4.65
Rot. Bonds3

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

(1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510654) has the molecular formula C18H16Cl2F3N3O2 and a molecular weight of 434.25 g/mol. Its IUPAC name is (1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510654
Molecular FormulaC18H16Cl2F3N3O2
Molecular Weight434.25 g/mol
Exact Mass433.06
IUPAC Name(1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H16Cl2F3N3O2/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/h2-3,6-7,12-13,15-16H,4-5H2,1H3,(H,24,27)/t12-,13+,15-,16-/m0/s1
InChIKeyPAIQAKBTYYBSKX-XRGAULLZSA-N
XLogP4.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510654) is (1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1nc(C(F)(F)F)cc1[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PAIQAKBTYYBSKX-XRGAULLZSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3O2/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/h2-3,6-7,12-13,15-16H,4-5H2,1H3,(H,24,27)/t12-,13+,15-,16-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 434.25 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-N-(3,4-dichlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).