3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane

C28H38FN3O — CID 142280093

IUPAC3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane
SMILESCCC.Cc1c[nH]cc1-c1ccc(F)cc1.Cc1cc(C2CCC(CNC=O)CC2)ccn1
InChIInChI=1S/C14H20N2O.C11H10FN.C3H8/c1-11-8-14(6-7-16-11)13-4-2-12(3-5-13)9-15-10-17;1-8-6-13-7-11(8)9-2-4-10(12)5-3-9;1-3-2/h6-8,10,12-13H,2-5,9H2,1H3,(H,15,17);2-7,13H,1H3;3H2,1-2H3
InChIKeyAOWHOXGMHFGATA-UHFFFAOYSA-N
MW451.63 g/mol
LogP6.96
Rot. Bonds5

About 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane

3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane (PubChem CID 142280093) has the molecular formula C28H38FN3O and a molecular weight of 451.63 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane
PubChem CID142280093
Molecular FormulaC28H38FN3O
Molecular Weight451.63 g/mol
Exact Mass451.30
IUPAC Name3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane
SMILESCCC.Cc1c[nH]cc1-c1ccc(F)cc1.Cc1cc(C2CCC(CNC=O)CC2)ccn1
InChIInChI=1S/C14H20N2O.C11H10FN.C3H8/c1-11-8-14(6-7-16-11)13-4-2-12(3-5-13)9-15-10-17;1-8-6-13-7-11(8)9-2-4-10(12)5-3-9;1-3-2/h6-8,10,12-13H,2-5,9H2,1H3,(H,15,17);2-7,13H,1H3;3H2,1-2H3
InChIKeyAOWHOXGMHFGATA-UHFFFAOYSA-N
XLogP6.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.96
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 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane?
The IUPAC name of 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane (CID 142280093) is 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane.
What is the SMILES notation for 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane?
The canonical SMILES for 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane is CCC.Cc1c[nH]cc1-c1ccc(F)cc1.Cc1cc(C2CCC(CNC=O)CC2)ccn1.
What is the InChIKey of 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane?
The InChIKey is AOWHOXGMHFGATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.C11H10FN.C3H8/c1-11-8-14(6-7-16-11)13-4-2-12(3-5-13)9-15-10-17;1-8-6-13-7-11(8)9-2-4-10(12)5-3-9;1-3-2/h6-8,10,12-13H,2-5,9H2,1H3,(H,15,17);2-7,13H,1H3;3H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane?
3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane has a molecular weight of 451.63 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-methyl-1H-pyrrole;N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]formamide;propane is sourced from PubChem (CID 142280093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).