(2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C25H22F2N2O2 — CID 118520327

IUPAC(2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccnc([C@@H]2C3CCC(O3)[C@H]2C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)c1
InChIInChI=1S/C25H22F2N2O2/c1-14-10-11-28-20(12-14)23-21-8-9-22(31-21)24(23)25(30)29-15-6-7-17(19(27)13-15)16-4-2-3-5-18(16)26/h2-7,10-13,21-24H,8-9H2,1H3,(H,29,30)/t21?,22?,23-,24-/m1/s1
InChIKeyNGLXTRZPFFJNHF-SNDHGLFQSA-N
MW420.46 g/mol
LogP5.23
Rot. Bonds4

About (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118520327) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118520327
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name(2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccnc([C@@H]2C3CCC(O3)[C@H]2C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)c1
InChIInChI=1S/C25H22F2N2O2/c1-14-10-11-28-20(12-14)23-21-8-9-22(31-21)24(23)25(30)29-15-6-7-17(19(27)13-15)16-4-2-3-5-18(16)26/h2-7,10-13,21-24H,8-9H2,1H3,(H,29,30)/t21?,22?,23-,24-/m1/s1
InChIKeyNGLXTRZPFFJNHF-SNDHGLFQSA-N
XLogP5.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4S,7R,7aS)-3a,7a-dimethyl-2-[4-(pyridin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 169494493
(4R,5R)-4-[(E,1R)-1-amino-1-[(1R,2R)-2-ethylcyclohexyl]-3-[5-(3-fluorophenyl)-2-pyridinyl]prop-2-enyl]-5-methyloxolan-2-one
CID 71156194
3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91344422
3-(4-oxo-5-pyridin-3-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91501749
(1R,2S,3R,4S)-N-[4-(2-chlorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510610
(1R,2S,3S,4S)-N-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510625
(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(3-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510638
(1R,2R,3R,4S)-3-[2-(dimethylamino)pyrimidin-5-yl]-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510640
(1R,2R,3R,4S)-N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510641
(1R,2S,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510649
(1S,4S)-3-(2-cyano-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510652
(1R,2R,3S,4S)-N-(3-chloro-4-phenylphenyl)-3-[6-(trifluoromethyl)pyridin-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510653

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118520327) is (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccnc([C@@H]2C3CCC(O3)[C@H]2C(=O)Nc2ccc(-c3ccccc3F)c(F)c2)c1.
What is the InChIKey of (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NGLXTRZPFFJNHF-SNDHGLFQSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-14-10-11-28-20(12-14)23-21-8-9-22(31-21)24(23)25(30)29-15-6-7-17(19(27)13-15)16-4-2-3-5-18(16)26/h2-7,10-13,21-24H,8-9H2,1H3,(H,29,30)/t21?,22?,23-,24-/m1/s1.
What are the key properties of (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-(4-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118520327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).