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

C25H19ClF4N2O2 — CID 118520318

IUPAC(1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(Cl)c1)[C@@H]1C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H19ClF4N2O2/c26-16-12-13(8-9-14(16)15-4-1-2-5-17(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-/m0/s1
InChIKeyPMKYMQNCNVMDEK-OBRLUQMESA-N
MW490.88 g/mol
LogP6.46
Rot. Bonds4

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

(1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118520318) has the molecular formula C25H19ClF4N2O2 and a molecular weight of 490.88 g/mol. Its IUPAC name is (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118520318
Molecular FormulaC25H19ClF4N2O2
Molecular Weight490.88 g/mol
Exact Mass490.11
IUPAC Name(1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(Cl)c1)[C@@H]1C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H19ClF4N2O2/c26-16-12-13(8-9-14(16)15-4-1-2-5-17(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-/m0/s1
InChIKeyPMKYMQNCNVMDEK-OBRLUQMESA-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 (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-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 (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118520318) is (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(Cl)c1)[C@@H]1C(c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PMKYMQNCNVMDEK-OBRLUQMESA-N. The full InChI is InChI=1S/C25H19ClF4N2O2/c26-16-12-13(8-9-14(16)15-4-1-2-5-17(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-/m0/s1.
What are the key properties of (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-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 (1R,2R,4S)-N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118520318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).