(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

C21H18F4N2O3 — CID 162711430

IUPAC(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
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H18F4N2O3/c1-10-2-3-12(21(23,24)25)6-13(10)27-18(29)20-9-19(20,11-4-5-26-16(22)7-11)17-14(28)8-15(20)30-17/h2-7,14-15,17,28H,8-9H2,1H3,(H,27,29)/t14-,15+,17-,19+,20+/m0/s1
InChIKeyYRAGBCLFIZRCMK-WLWDNUHBSA-N
MW422.38 g/mol
LogP3.35
Rot. Bonds3

About (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

(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 (PubChem CID 162711430) has the molecular formula C21H18F4N2O3 and a molecular weight of 422.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162711430
Molecular FormulaC21H18F4N2O3
Molecular Weight422.38 g/mol
Exact Mass422.13
IUPAC Name(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
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O
InChIInChI=1S/C21H18F4N2O3/c1-10-2-3-12(21(23,24)25)6-13(10)27-18(29)20-9-19(20,11-4-5-26-16(22)7-11)17-14(28)8-15(20)30-17/h2-7,14-15,17,28H,8-9H2,1H3,(H,27,29)/t14-,15+,17-,19+,20+/m0/s1
InChIKeyYRAGBCLFIZRCMK-WLWDNUHBSA-N
XLogP3.35
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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
(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
2-fluoro-N-[2-methyl-5-(trifluoromethyl)phenyl]pyridin-4-amine
CID 113367381
(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
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
(1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 166965481
4-fluoro-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66480354
2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107031876
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111637054
2-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119706448

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C(F)(F)F)cc1NC(=O)[C@]12C[C@@]1(c1ccnc(F)c1)[C@H]1O[C@@H]2C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is YRAGBCLFIZRCMK-WLWDNUHBSA-N. The full InChI is InChI=1S/C21H18F4N2O3/c1-10-2-3-12(21(23,24)25)6-13(10)27-18(29)20-9-19(20,11-4-5-26-16(22)7-11)17-14(28)8-15(20)30-17/h2-7,14-15,17,28H,8-9H2,1H3,(H,27,29)/t14-,15+,17-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.38 g/mol, XLogP of 3.35, 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)-4-(2-fluoro-4-pyridinyl)-6-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 162711430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).