4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide

C25H31FN2O2 — CID 142280073

IUPAC4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide
SMILESC/C=C\C(=C/CC)C1CCC(CNC(=O)c2c[nH]cc2-c2cc(O)cc(F)c2)CC1
InChIInChI=1S/C25H31FN2O2/c1-3-5-18(6-4-2)19-9-7-17(8-10-19)14-28-25(30)24-16-27-15-23(24)20-11-21(26)13-22(29)12-20/h3,5-6,11-13,15-17,19,27,29H,4,7-10,14H2,1-2H3,(H,28,30)/b5-3-,18-6+
InChIKeyLAWVSQHETPHCHW-HXHGMITMSA-N
MW410.53 g/mol
LogP5.98
Rot. Bonds7

About 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide

4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 142280073) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide
PubChem CID142280073
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide
SMILESC/C=C\C(=C/CC)C1CCC(CNC(=O)c2c[nH]cc2-c2cc(O)cc(F)c2)CC1
InChIInChI=1S/C25H31FN2O2/c1-3-5-18(6-4-2)19-9-7-17(8-10-19)14-28-25(30)24-16-27-15-23(24)20-11-21(26)13-22(29)12-20/h3,5-6,11-13,15-17,19,27,29H,4,7-10,14H2,1-2H3,(H,28,30)/b5-3-,18-6+
InChIKeyLAWVSQHETPHCHW-HXHGMITMSA-N
XLogP5.98
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyclohexa-1,5-dien-1-ylcyclohexyl)methyl]-4-(4-fluoro-3-hydroxyphenyl)-1H-pyrrole-3-carboxamide
CID 142280115
N-[(4-phenoxycyclohexyl)methyl]-4-phenyl-1H-pyrrole-3-carboxamide
CID 142279898
4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide
CID 142279803
4-(4-chlorophenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide
CID 142279626
3-bromo-N-[(4-chlorocyclohexyl)methyl]-5-fluorobenzamide
CID 106133673
2-(3-chloro-5-fluorophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46891027
methyl 4-[[(2-chloro-5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 163586952
N-[(4-phenylcyclohexyl)methyl]-4-pyridin-3-yl-1H-pyrrole-3-carboxamide
CID 142280096
N-[(4-ethylcyclohexyl)methyl]-2-hydrazinylbenzamide
CID 62241479
4-(3-fluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide
CID 142279830
N-(cyclopropylmethyl)-2,4-dihydroxybenzamide
CID 103739641
N-[(4-ethylcyclohexyl)methyl]-3,4,5-trifluorobenzamide
CID 63482414

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide (CID 142280073) is 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide is C/C=C\C(=C/CC)C1CCC(CNC(=O)c2c[nH]cc2-c2cc(O)cc(F)c2)CC1.
What is the InChIKey of 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is LAWVSQHETPHCHW-HXHGMITMSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-3-5-18(6-4-2)19-9-7-17(8-10-19)14-28-25(30)24-16-27-15-23(24)20-11-21(26)13-22(29)12-20/h3,5-6,11-13,15-17,19,27,29H,4,7-10,14H2,1-2H3,(H,28,30)/b5-3-,18-6+.
What are the key properties of 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide?
4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 410.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-hydroxyphenyl)-N-[[4-[(2Z,4Z)-hepta-2,4-dien-4-yl]cyclohexyl]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142280073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).