(1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C25H19ClF4N2O2 — CID 118510742

IUPAC(1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)[C@H]1[C@@H](c2cccc(C(F)(F)F)n2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C25H19ClF4N2O2/c26-16-5-2-1-4-14(16)15-9-8-13(12-17(15)27)31-24(33)23-20-11-10-19(34-20)22(23)18-6-3-7-21(32-18)25(28,29)30/h1-9,12,19-20,22-23H,10-11H2,(H,31,33)/t19-,20+,22+,23-/m1/s1
InChIKeyNOJPAKCCVPBZQM-DWQJTFDBSA-N
MW490.88 g/mol
LogP6.46
Rot. Bonds4

About (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510742) has the molecular formula C25H19ClF4N2O2 and a molecular weight of 490.88 g/mol. Its IUPAC name is (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510742
Molecular FormulaC25H19ClF4N2O2
Molecular Weight490.88 g/mol
Exact Mass490.11
IUPAC Name(1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)[C@H]1[C@@H](c2cccc(C(F)(F)F)n2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C25H19ClF4N2O2/c26-16-5-2-1-4-14(16)15-9-8-13(12-17(15)27)31-24(33)23-20-11-10-19(34-20)22(23)18-6-3-7-21(32-18)25(28,29)30/h1-9,12,19-20,22-23H,10-11H2,(H,31,33)/t19-,20+,22+,23-/m1/s1
InChIKeyNOJPAKCCVPBZQM-DWQJTFDBSA-N
XLogP6.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.88
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510742) is (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(-c2ccccc2Cl)c(F)c1)[C@H]1[C@@H](c2cccc(C(F)(F)F)n2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NOJPAKCCVPBZQM-DWQJTFDBSA-N. The full InChI is InChI=1S/C25H19ClF4N2O2/c26-16-5-2-1-4-14(16)15-9-8-13(12-17(15)27)31-24(33)23-20-11-10-19(34-20)22(23)18-6-3-7-21(32-18)25(28,29)30/h1-9,12,19-20,22-23H,10-11H2,(H,31,33)/t19-,20+,22+,23-/m1/s1.
What are the key properties of (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 490.88 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).