4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide

C23H36F4N2O2 — CID 176663405

IUPAC4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide
SMILESC/C(=C\C=C/CC1CCN(CC(O)CCNC(=O)C2CCC(C)(F)CC2)C1)C(F)(F)F
InChIInChI=1S/C23H36F4N2O2/c1-17(23(25,26)27)5-3-4-6-18-10-14-29(15-18)16-20(30)9-13-28-21(31)19-7-11-22(2,24)12-8-19/h3-5,18-20,30H,6-16H2,1-2H3,(H,28,31)/b4-3-,17-5+
InChIKeyCHEGCYXJZBVFIW-XCMKXHSXSA-N
MW448.55 g/mol
LogP4.55
Rot. Bonds9

About 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide

4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide (PubChem CID 176663405) has the molecular formula C23H36F4N2O2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide
PubChem CID176663405
Molecular FormulaC23H36F4N2O2
Molecular Weight448.55 g/mol
Exact Mass448.27
IUPAC Name4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide
SMILESC/C(=C\C=C/CC1CCN(CC(O)CCNC(=O)C2CCC(C)(F)CC2)C1)C(F)(F)F
InChIInChI=1S/C23H36F4N2O2/c1-17(23(25,26)27)5-3-4-6-18-10-14-29(15-18)16-20(30)9-13-28-21(31)19-7-11-22(2,24)12-8-19/h3-5,18-20,30H,6-16H2,1-2H3,(H,28,31)/b4-3-,17-5+
InChIKeyCHEGCYXJZBVFIW-XCMKXHSXSA-N
XLogP4.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-N-[4-[3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-1-yl]butyl]cyclohexane-1-carboxamide
CID 176663334
4-amino-1-[1-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-ol
CID 176663293
N-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]methyl]cyclopentanecarboxamide
CID 131901425
(3R)-1-[(2S)-2-hydroxy-3-methoxypropyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 99847417
1-(3-ethylpyrrolidin-1-yl)butan-2-ol
CID 115688740
4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide
CID 176663394
N-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]methyl]cyclobutanecarboxamide;formic acid
CID 154912705
2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 107832364
(2S)-2-hydroxy-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 107834559
1,1,1-trifluoro-3-[(3S)-1-(3-methylbutyl)pyrrolidin-3-yl]propan-2-one
CID 59085041
1-(2-amino-2-oxoethyl)-N-(3-methylbutyl)piperidine-4-carboxamide
CID 16909145
N-[[(3R)-1-[(2R)-2-hydroxybutyl]piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 95624997

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide (CID 176663405) is 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide is C/C(=C\C=C/CC1CCN(CC(O)CCNC(=O)C2CCC(C)(F)CC2)C1)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is CHEGCYXJZBVFIW-XCMKXHSXSA-N. The full InChI is InChI=1S/C23H36F4N2O2/c1-17(23(25,26)27)5-3-4-6-18-10-14-29(15-18)16-20(30)9-13-28-21(31)19-7-11-22(2,24)12-8-19/h3-5,18-20,30H,6-16H2,1-2H3,(H,28,31)/b4-3-,17-5+.
What are the key properties of 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide?
4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-hydroxy-4-[3-[(2Z,4E)-6,6,6-trifluoro-5-methylhexa-2,4-dienyl]pyrrolidin-1-yl]butyl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 176663405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).