(5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide

C24H29FN2O2 — CID 144820332

IUPAC(5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide
SMILESC=c1c(C(=O)N[C@H]2CCCCC2O)cn(Cc2ccc(C)cc2F)/c1=C/C=C\C
InChIInChI=1S/C24H29FN2O2/c1-4-5-9-22-17(3)19(24(29)26-21-8-6-7-10-23(21)28)15-27(22)14-18-12-11-16(2)13-20(18)25/h4-5,9,11-13,15,21,23,28H,3,6-8,10,14H2,1-2H3,(H,26,29)/b5-4-,22-9+/t21-,23?/m0/s1
InChIKeyWNABYGFTXMCZLP-ZKLYBTHASA-N
MW396.51 g/mol
LogP2.78
Rot. Bonds5

About (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide

(5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide (PubChem CID 144820332) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide.

Molecular Properties

Compound Name(5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide
PubChem CID144820332
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name(5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide
SMILESC=c1c(C(=O)N[C@H]2CCCCC2O)cn(Cc2ccc(C)cc2F)/c1=C/C=C\C
InChIInChI=1S/C24H29FN2O2/c1-4-5-9-22-17(3)19(24(29)26-21-8-6-7-10-23(21)28)15-27(22)14-18-12-11-16(2)13-20(18)25/h4-5,9,11-13,15,21,23,28H,3,6-8,10,14H2,1-2H3,(H,26,29)/b5-4-,22-9+/t21-,23?/m0/s1
InChIKeyWNABYGFTXMCZLP-ZKLYBTHASA-N
XLogP2.78
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(cyclohexylcarbamoyl)-1-[(2-fluoro-4-methylphenyl)methyl]-4-hydroxy-2-oxopyridine-3-carbonyl]amino]acetic acid
CID 58238037
6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-5-oxoimidazo[1,2-c]pyrimidine-8-carboxamide
CID 162772236
2-fluoro-4-methyl-N-[2-(trifluoromethyl)cyclohexyl]benzamide
CID 79765205
6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772245
2-fluoro-5-methyl-N-(2-methylcyclopentyl)benzamide
CID 55171474
5-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 162772141
1-[(2,5-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312869
5-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-3-methyl-4-oxoimidazo[4,5-c]pyridine-7-carboxamide
CID 162772152
6-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-5-oxo-1,6-naphthyridine-8-carboxamide
CID 162772163
1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312875
2-fluoro-N-(2-hydroxycyclohexyl)-4-methoxybenzamide
CID 103816699
2,5-difluoro-N-(2-hydroxycyclopentyl)benzamide
CID 43835745

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide?
The IUPAC name of (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide (CID 144820332) is (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide.
What is the SMILES notation for (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide?
The canonical SMILES for (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide is C=c1c(C(=O)N[C@H]2CCCCC2O)cn(Cc2ccc(C)cc2F)/c1=C/C=C\C.
What is the InChIKey of (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide?
The InChIKey is WNABYGFTXMCZLP-ZKLYBTHASA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-4-5-9-22-17(3)19(24(29)26-21-8-6-7-10-23(21)28)15-27(22)14-18-12-11-16(2)13-20(18)25/h4-5,9,11-13,15,21,23,28H,3,6-8,10,14H2,1-2H3,(H,26,29)/b5-4-,22-9+/t21-,23?/m0/s1.
What are the key properties of (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide?
(5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-but-2-enylidene]-1-[(2-fluoro-4-methylphenyl)methyl]-N-[(1S)-2-hydroxycyclohexyl]-4-methylidenepyrrole-3-carboxamide is sourced from PubChem (CID 144820332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).