N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C20H16ClF6N3O3 — CID 162711372

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCn1cc(C23CC2(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C2CC(O)C3O2)c(C(F)(F)F)n1
InChIInChI=1S/C20H16ClF6N3O3/c1-30-6-10(14(29-30)20(25,26)27)17-7-18(17,13-5-12(31)15(17)33-13)16(32)28-8-2-3-11(21)9(4-8)19(22,23)24/h2-4,6,12-13,15,31H,5,7H2,1H3,(H,28,32)
InChIKeyABKSAXJVDMGBHZ-UHFFFAOYSA-N
MW495.81 g/mol
LogP3.91
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 162711372) has the molecular formula C20H16ClF6N3O3 and a molecular weight of 495.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID162711372
Molecular FormulaC20H16ClF6N3O3
Molecular Weight495.81 g/mol
Exact Mass495.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCn1cc(C23CC2(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C2CC(O)C3O2)c(C(F)(F)F)n1
InChIInChI=1S/C20H16ClF6N3O3/c1-30-6-10(14(29-30)20(25,26)27)17-7-18(17,13-5-12(31)15(17)33-13)16(32)28-8-2-3-11(21)9(4-8)19(22,23)24/h2-4,6,12-13,15,31H,5,7H2,1H3,(H,28,32)
InChIKeyABKSAXJVDMGBHZ-UHFFFAOYSA-N
XLogP3.91
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.81
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,4S,5R,6S)-4-(1,3-dimethylpyrazol-4-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 163644811
(1R,2R,4S,5R,6S)-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(1,3-dimethylpyrazol-4-yl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 163654040
(1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627258
N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627259
(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627471
5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627472
(1S,2S,3R,4S,5R)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771617
(1R,2R,4S,5R,6S)-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711368
N-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711373
(1R,2R,4S,5R,6S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-fluoro-4-pyridinyl)-6-hydroxy-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711381
(1R,2R,4S,5R,6S)-6-hydroxy-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711384
N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 162711386

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 162711372) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is Cn1cc(C23CC2(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C2CC(O)C3O2)c(C(F)(F)F)n1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is ABKSAXJVDMGBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF6N3O3/c1-30-6-10(14(29-30)20(25,26)27)17-7-18(17,13-5-12(31)15(17)33-13)16(32)28-8-2-3-11(21)9(4-8)19(22,23)24/h2-4,6,12-13,15,31H,5,7H2,1H3,(H,28,32).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 495.81 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).