(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen

C24H22F5N3O2 — CID 144961040

IUPAC(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
SMILESCn1nc(C(F)(F)F)cc1[C@H]1[C@@H](C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@H]2CC[C@@H]1O2.[H][H]
InChIInChI=1S/C24H20F5N3O2.H2/c1-32-17(11-20(31-32)24(27,28)29)21-18-8-9-19(34-18)22(21)23(33)30-12-6-7-14(16(26)10-12)13-4-2-3-5-15(13)25;/h2-7,10-11,18-19,21-22H,8-9H2,1H3,(H,30,33);1H/t18-,19+,21+,22-;/m0./s1
InChIKeySREBIKXCWUHSDO-FRTMAFODSA-N
MW479.45 g/mol
LogP5.53
Rot. Bonds4

About (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen

(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen (PubChem CID 144961040) has the molecular formula C24H22F5N3O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
PubChem CID144961040
Molecular FormulaC24H22F5N3O2
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
SMILESCn1nc(C(F)(F)F)cc1[C@H]1[C@@H](C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@H]2CC[C@@H]1O2.[H][H]
InChIInChI=1S/C24H20F5N3O2.H2/c1-32-17(11-20(31-32)24(27,28)29)21-18-8-9-19(34-18)22(21)23(33)30-12-6-7-14(16(26)10-12)13-4-2-3-5-15(13)25;/h2-7,10-11,18-19,21-22H,8-9H2,1H3,(H,30,33);1H/t18-,19+,21+,22-;/m0./s1
InChIKeySREBIKXCWUHSDO-FRTMAFODSA-N
XLogP5.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The IUPAC name of (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen (CID 144961040) is (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The canonical SMILES for (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen is Cn1nc(C(F)(F)F)cc1[C@H]1[C@@H](C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)[C@H]2CC[C@@H]1O2.[H][H].
What is the InChIKey of (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The InChIKey is SREBIKXCWUHSDO-FRTMAFODSA-N. The full InChI is InChI=1S/C24H20F5N3O2.H2/c1-32-17(11-20(31-32)24(27,28)29)21-18-8-9-19(34-18)22(21)23(33)30-12-6-7-14(16(26)10-12)13-4-2-3-5-15(13)25;/h2-7,10-11,18-19,21-22H,8-9H2,1H3,(H,30,33);1H/t18-,19+,21+,22-;/m0./s1.
What are the key properties of (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen has a molecular weight of 479.45 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 144961040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).