ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole

C30H36FN3O — CID 142279688

IUPACethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole
SMILESCC.Cc1c[nH]cc1-c1ccccc1.O=CNCC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C17H19FN2O.C11H11N.C2H6/c18-14-5-6-17-16(9-14)15(7-8-20-17)13-3-1-12(2-4-13)10-19-11-21;1-9-7-12-8-11(9)10-5-3-2-4-6-10;1-2/h5-9,11-13H,1-4,10H2,(H,19,21);2-8,12H,1H3;1-2H3
InChIKeyNFLPIXWRGUKSOG-UHFFFAOYSA-N
MW473.64 g/mol
LogP7.41
Rot. Bonds5

About ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole

ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole (PubChem CID 142279688) has the molecular formula C30H36FN3O and a molecular weight of 473.64 g/mol. Its IUPAC name is ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole.

Molecular Properties

Compound Nameethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole
PubChem CID142279688
Molecular FormulaC30H36FN3O
Molecular Weight473.64 g/mol
Exact Mass473.28
IUPAC Nameethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole
SMILESCC.Cc1c[nH]cc1-c1ccccc1.O=CNCC1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C17H19FN2O.C11H11N.C2H6/c18-14-5-6-17-16(9-14)15(7-8-20-17)13-3-1-12(2-4-13)10-19-11-21;1-9-7-12-8-11(9)10-5-3-2-4-6-10;1-2/h5-9,11-13H,1-4,10H2,(H,19,21);2-8,12H,1H3;1-2H3
InChIKeyNFLPIXWRGUKSOG-UHFFFAOYSA-N
XLogP7.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole?
The IUPAC name of ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole (CID 142279688) is ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole.
What is the SMILES notation for ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole?
The canonical SMILES for ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole is CC.Cc1c[nH]cc1-c1ccccc1.O=CNCC1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole?
The InChIKey is NFLPIXWRGUKSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O.C11H11N.C2H6/c18-14-5-6-17-16(9-14)15(7-8-20-17)13-3-1-12(2-4-13)10-19-11-21;1-9-7-12-8-11(9)10-5-3-2-4-6-10;1-2/h5-9,11-13H,1-4,10H2,(H,19,21);2-8,12H,1H3;1-2H3.
What are the key properties of ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole?
ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole has a molecular weight of 473.64 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide;3-methyl-4-phenyl-1H-pyrrole is sourced from PubChem (CID 142279688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).