3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide

C31H35FN2O — CID 154986653

IUPAC3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide
SMILESCC1(C)CCCC(C)(c2ccc(C(=O)NCCCC3=CCN=C3)cc2C#Cc2ccc(F)cc2)C1
InChIInChI=1S/C31H35FN2O/c1-30(2)16-5-17-31(3,22-30)28-14-11-26(29(35)34-18-4-6-24-15-19-33-21-24)20-25(28)10-7-23-8-12-27(32)13-9-23/h8-9,11-15,20-21H,4-6,16-19,22H2,1-3H3,(H,34,35)
InChIKeyDKBUCRGSHDWQQD-UHFFFAOYSA-N
MW470.63 g/mol
LogP6.60
Rot. Bonds6

About 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide

3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide (PubChem CID 154986653) has the molecular formula C31H35FN2O and a molecular weight of 470.63 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide
PubChem CID154986653
Molecular FormulaC31H35FN2O
Molecular Weight470.63 g/mol
Exact Mass470.27
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide
SMILESCC1(C)CCCC(C)(c2ccc(C(=O)NCCCC3=CCN=C3)cc2C#Cc2ccc(F)cc2)C1
InChIInChI=1S/C31H35FN2O/c1-30(2)16-5-17-31(3,22-30)28-14-11-26(29(35)34-18-4-6-24-15-19-33-21-24)20-25(28)10-7-23-8-12-27(32)13-9-23/h8-9,11-15,20-21H,4-6,16-19,22H2,1-3H3,(H,34,35)
InChIKeyDKBUCRGSHDWQQD-UHFFFAOYSA-N
XLogP6.60
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluorophenyl)ethynyl]-4-(2-methylimidazol-1-yl)-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
CID 154986491
4-pyrazol-1-yl-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]benzamide
CID 154986654
4-[[2-[2-(4-fluorophenyl)ethynyl]-4-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]sulfonylmethyl]benzoic acid
CID 172616343
3-[2-(4-fluorophenyl)ethynyl]-4-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 118203134
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-(pyridin-4-ylmethylsulfonyl)benzamide
CID 172616239
3-[2-(4-fluorophenyl)ethynyl]-4-(2-piperazin-1-ylethylsulfamoyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616161
3-[2-(4-fluorophenyl)ethynyl]-4-[(2-oxo-1H-pyridin-4-yl)methylsulfanyl]-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
CID 172616130
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride
CID 167656759
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-imidazol-5-yl)propyl]-4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzamide
CID 172616374
4-[2-[2-pyrazol-1-yl-5-[5-(2H-pyrrol-4-yl)pentanoyl]phenyl]ethynyl]benzamide
CID 161345132
N-[3-(4-fluorophenyl)propyl]-3,4-dimethylbenzamide
CID 100670175
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide (CID 154986653) is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide is CC1(C)CCCC(C)(c2ccc(C(=O)NCCCC3=CCN=C3)cc2C#Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide?
The InChIKey is DKBUCRGSHDWQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O/c1-30(2)16-5-17-31(3,22-30)28-14-11-26(29(35)34-18-4-6-24-15-19-33-21-24)20-25(28)10-7-23-8-12-27(32)13-9-23/h8-9,11-15,20-21H,4-6,16-19,22H2,1-3H3,(H,34,35).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide?
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide has a molecular weight of 470.63 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(2H-pyrrol-4-yl)propyl]-4-(1,3,3-trimethylcyclohexyl)benzamide is sourced from PubChem (CID 154986653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).