(1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide

C19H16F3N3O2 — CID 153408658

IUPAC(1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@@H]2O[C@@H]([C@H]3C[C@H]32)[C@@H]1c1cncnc1
InChIInChI=1S/C19H16F3N3O2/c20-19(21,22)10-2-1-3-11(4-10)25-18(26)15-14(9-6-23-8-24-7-9)16-12-5-13(12)17(15)27-16/h1-4,6-8,12-17H,5H2,(H,25,26)/t12-,13+,14+,15+,16-,17+/m0/s1
InChIKeyJNFINACTSIBILG-MHKQFDIHSA-N
MW375.35 g/mol
LogP3.25
Rot. Bonds3

About (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide

(1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide (PubChem CID 153408658) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
PubChem CID153408658
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name(1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@@H]2O[C@@H]([C@H]3C[C@H]32)[C@@H]1c1cncnc1
InChIInChI=1S/C19H16F3N3O2/c20-19(21,22)10-2-1-3-11(4-10)25-18(26)15-14(9-6-23-8-24-7-9)16-12-5-13(12)17(15)27-16/h1-4,6-8,12-17H,5H2,(H,25,26)/t12-,13+,14+,15+,16-,17+/m0/s1
InChIKeyJNFINACTSIBILG-MHKQFDIHSA-N
XLogP3.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide with MolForge

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Related Compounds

(1S,2S,4R,5R,6S,7S)-7-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408710
N-(3,4-dichlorophenyl)-7-[6-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 148760470
6-hydroxy-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490096
N-[3-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
(1S,2S,4R,5R,6R,7S)-N-(3,4-dichlorophenyl)-7-(2-methylpyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408648
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380
(1R,2R,3S,4R,5S)-5-fluoro-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
CID 142490072
(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
(1R,3R,6S,7R,9R)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11881769
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
(1R,2S,3R,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719670

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
The IUPAC name of (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide (CID 153408658) is (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide.
What is the SMILES notation for (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
The canonical SMILES for (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1[C@@H]2O[C@@H]([C@H]3C[C@H]32)[C@@H]1c1cncnc1.
What is the InChIKey of (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
The InChIKey is JNFINACTSIBILG-MHKQFDIHSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c20-19(21,22)10-2-1-3-11(4-10)25-18(26)15-14(9-6-23-8-24-7-9)16-12-5-13(12)17(15)27-16/h1-4,6-8,12-17H,5H2,(H,25,26)/t12-,13+,14+,15+,16-,17+/m0/s1.
What are the key properties of (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
(1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide has a molecular weight of 375.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide is sourced from PubChem (CID 153408658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).