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

C25H20ClF3N2O2 — CID 118510653

IUPAC(1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)c(Cl)c1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H20ClF3N2O2/c26-17-13-15(9-10-16(17)14-5-2-1-3-6-14)30-24(32)23-20-12-11-19(33-20)22(23)18-7-4-8-21(31-18)25(27,28)29/h1-10,13,19-20,22-23H,11-12H2,(H,30,32)/t19-,20+,22-,23-/m0/s1
InChIKeyNDBXTTIPHAMYPH-MQFRRQCYSA-N
MW472.89 g/mol
LogP6.32
Rot. Bonds4

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

(1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510653) has the molecular formula C25H20ClF3N2O2 and a molecular weight of 472.89 g/mol. Its IUPAC name is (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510653
Molecular FormulaC25H20ClF3N2O2
Molecular Weight472.89 g/mol
Exact Mass472.12
IUPAC Name(1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2)c(Cl)c1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H20ClF3N2O2/c26-17-13-15(9-10-16(17)14-5-2-1-3-6-14)30-24(32)23-20-12-11-19(33-20)22(23)18-7-4-8-21(31-18)25(27,28)29/h1-10,13,19-20,22-23H,11-12H2,(H,30,32)/t19-,20+,22-,23-/m0/s1
InChIKeyNDBXTTIPHAMYPH-MQFRRQCYSA-N
XLogP6.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-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,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510653) is (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(-c2ccccc2)c(Cl)c1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)n2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NDBXTTIPHAMYPH-MQFRRQCYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O2/c26-17-13-15(9-10-16(17)14-5-2-1-3-6-14)30-24(32)23-20-12-11-19(33-20)22(23)18-7-4-8-21(31-18)25(27,28)29/h1-10,13,19-20,22-23H,11-12H2,(H,30,32)/t19-,20+,22-,23-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 472.89 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).