2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide

C21H24FN3O3 — CID 155500637

IUPAC2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2ccncc2)CC[C@H]1NC(=O)c1ccccc1F
InChIInChI=1S/C21H24FN3O3/c1-28-19-12-15(20(26)24-13-14-8-10-23-11-9-14)6-7-18(19)25-21(27)16-4-2-3-5-17(16)22/h2-5,8-11,15,18-19H,6-7,12-13H2,1H3,(H,24,26)(H,25,27)/t15-,18+,19+/m0/s1
InChIKeyJFDSDMYURHPWBI-KFKAGJAMSA-N
MW385.44 g/mol
LogP2.45
Rot. Bonds6

About 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide

2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide (PubChem CID 155500637) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide
PubChem CID155500637
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2ccncc2)CC[C@H]1NC(=O)c1ccccc1F
InChIInChI=1S/C21H24FN3O3/c1-28-19-12-15(20(26)24-13-14-8-10-23-11-9-14)6-7-18(19)25-21(27)16-4-2-3-5-17(16)22/h2-5,8-11,15,18-19H,6-7,12-13H2,1H3,(H,24,26)(H,25,27)/t15-,18+,19+/m0/s1
InChIKeyJFDSDMYURHPWBI-KFKAGJAMSA-N
XLogP2.45
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R,5S)-2-methoxy-5-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 162632393
N-[(1R,2R,4S)-2-methoxy-4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-2H-triazole-4-carboxamide
CID 162637213
(1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 162626449
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
4-N-[(2-methylphenyl)methyl]-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147996
N-[(1R,2R,4S)-2-methoxy-4-(oxan-4-ylcarbamoyl)cyclohexyl]pyridine-4-carboxamide
CID 155917786
2-fluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]benzamide
CID 110125479
(1S,3R,4R)-3-[(3-cyanopyrazin-2-yl)amino]-4-methoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 162637407
methyl 3-[[(1S,3R,4R)-3-methoxy-4-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexanecarbonyl]amino]propanoate
CID 157017891
4-N-(2-methoxyphenyl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148921
(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 157018454
(1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135096509

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide (CID 155500637) is 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide is CO[C@@H]1C[C@@H](C(=O)NCc2ccncc2)CC[C@H]1NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is JFDSDMYURHPWBI-KFKAGJAMSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-19-12-15(20(26)24-13-14-8-10-23-11-9-14)6-7-18(19)25-21(27)16-4-2-3-5-17(16)22/h2-5,8-11,15,18-19H,6-7,12-13H2,1H3,(H,24,26)(H,25,27)/t15-,18+,19+/m0/s1.
What are the key properties of 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide?
2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 385.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 155500637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).