3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide

C20H25FN4O3 — CID 155909946

IUPAC3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide
SMILESO=C(N[C@H]1CC[C@H](C(=O)NCCCn2cccn2)C[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C20H25FN4O3/c21-16-5-1-4-14(12-16)20(28)24-17-7-6-15(13-18(17)26)19(27)22-8-2-10-25-11-3-9-23-25/h1,3-5,9,11-12,15,17-18,26H,2,6-8,10,13H2,(H,22,27)(H,24,28)/t15-,17-,18-/m0/s1
InChIKeyQVNIVCAJKBNSMI-SZMVWBNQSA-N
MW388.44 g/mol
LogP1.49
Rot. Bonds7

About 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide

3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide (PubChem CID 155909946) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide
PubChem CID155909946
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide
SMILESO=C(N[C@H]1CC[C@H](C(=O)NCCCn2cccn2)C[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C20H25FN4O3/c21-16-5-1-4-14(12-16)20(28)24-17-7-6-15(13-18(17)26)19(27)22-8-2-10-25-11-3-9-23-25/h1,3-5,9,11-12,15,17-18,26H,2,6-8,10,13H2,(H,22,27)(H,24,28)/t15-,17-,18-/m0/s1
InChIKeyQVNIVCAJKBNSMI-SZMVWBNQSA-N
XLogP1.49
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide with MolForge

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Related Compounds

N-[(1S,2S,4S)-2-hydroxy-4-(2-pyrazol-1-ylethylcarbamoyl)cyclohexyl]-6-oxo-1H-pyridine-2-carboxamide
CID 157014672
(1S,3S,4S)-3-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxy-N-(3-pyrazol-1-ylpropyl)cyclopentane-1-carboxamide
CID 157015089
3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]cyclohexyl]benzamide
CID 155917710
N-[3-[(3-aminocyclopentanecarbonyl)amino]propyl]-3-fluorobenzamide;hydrochloride
CID 119783278
2-bromo-5-fluoro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37393425
(1S,3S,4S)-3-hydroxy-4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-N-(3-pyrazol-1-ylpropyl)cyclopentane-1-carboxamide
CID 157019447
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
N-[(1S,2S,4S)-2-hydroxy-4-[3-(triazol-1-yl)propylcarbamoyl]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 157013196
3-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 40605325
(1S,3R,4R)-3-amino-4-methoxy-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 155508081
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111904643
(3R)-1-(3-methoxybenzoyl)-N-(3-pyrazol-1-ylpropyl)pyrrolidine-3-carboxamide
CID 92635325

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide (CID 155909946) is 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide is O=C(N[C@H]1CC[C@H](C(=O)NCCCn2cccn2)C[C@@H]1O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is QVNIVCAJKBNSMI-SZMVWBNQSA-N. The full InChI is InChI=1S/C20H25FN4O3/c21-16-5-1-4-14(12-16)20(28)24-17-7-6-15(13-18(17)26)19(27)22-8-2-10-25-11-3-9-23-25/h1,3-5,9,11-12,15,17-18,26H,2,6-8,10,13H2,(H,22,27)(H,24,28)/t15-,17-,18-/m0/s1.
What are the key properties of 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide?
3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 388.44 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S,2S,4S)-2-hydroxy-4-(3-pyrazol-1-ylpropylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 155909946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).