(1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C21H16F6N2O3 — CID 162711470

IUPAC(1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)[C@]12C[C@@]1(c1cccc(C(F)(F)F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H16F6N2O3/c22-20(23,24)11-3-1-2-10(6-11)18-9-19(18,14-8-13(30)16(18)32-14)17(31)29-15-7-12(4-5-28-15)21(25,26)27/h1-7,13-14,16,30H,8-9H2,(H,28,29,31)/t13-,14+,16-,18+,19+/m0/s1
InChIKeyWSVROCAIWRMNEI-WMRANVBESA-N
MW458.36 g/mol
LogP3.92
Rot. Bonds3

About (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

(1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711470) has the molecular formula C21H16F6N2O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711470
Molecular FormulaC21H16F6N2O3
Molecular Weight458.36 g/mol
Exact Mass458.11
IUPAC Name(1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)[C@]12C[C@@]1(c1cccc(C(F)(F)F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H16F6N2O3/c22-20(23,24)11-3-1-2-10(6-11)18-9-19(18,14-8-13(30)16(18)32-14)17(31)29-15-7-12(4-5-28-15)21(25,26)27/h1-7,13-14,16,30H,8-9H2,(H,28,29,31)/t13-,14+,16-,18+,19+/m0/s1
InChIKeyWSVROCAIWRMNEI-WMRANVBESA-N
XLogP3.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide with MolForge

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Related Compounds

(1R,2R,4S,5R,6S)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711430
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711434
N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-methoxy-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711443
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
(2R,5R)-5-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]oxolane-2-carboxamide
CID 99819991
(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-N-[3-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 163646174
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
2,2,3,3,4,4-hexafluoro-N-[4-(trifluoromethyl)-2-pyridinyl]pentanamide
CID 170315431
3-(trifluoromethyl)-N'-[4-(trifluoromethyl)-2-pyridinyl]benzohydrazide
CID 599454
3-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 90303181
3,4-diamino-N-[4-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 70897245
N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 56523257

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711470) is (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccn1)[C@]12C[C@@]1(c1cccc(C(F)(F)F)c1)[C@H]1O[C@@H]2C[C@@H]1O.
What is the InChIKey of (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is WSVROCAIWRMNEI-WMRANVBESA-N. The full InChI is InChI=1S/C21H16F6N2O3/c22-20(23,24)11-3-1-2-10(6-11)18-9-19(18,14-8-13(30)16(18)32-14)17(31)29-15-7-12(4-5-28-15)21(25,26)27/h1-7,13-14,16,30H,8-9H2,(H,28,29,31)/t13-,14+,16-,18+,19+/m0/s1.
What are the key properties of (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
(1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6S)-6-hydroxy-4-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).