acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne

C38H42ClF5N4O — CID 164911007

IUPACacetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne
SMILESC#C.C#CC.CN.CNCC(c1nc(-c2ccc(F)cc2)c2c(c1F)C(C)(C=O)CC2)C(F)(F)F.Cc1cc(C)c2nc(C)c(Cl)cc2c1
InChIInChI=1S/C20H19F5N2O.C12H12ClN.C3H4.C2H2.CH5N/c1-19(10-28)8-7-13-15(19)16(22)18(14(9-26-2)20(23,24)25)27-17(13)11-3-5-12(21)6-4-11;1-7-4-8(2)12-10(5-7)6-11(13)9(3)14-12;1-3-2;2*1-2/h3-6,10,14,26H,7-9H2,1-2H3;4-6H,1-3H3;1H,2H3;1-2H;2H2,1H3
InChIKeyXYJXERDYLHSBNP-UHFFFAOYSA-N
MW701.22 g/mol
LogP8.57
Rot. Bonds5

About acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne

acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne (PubChem CID 164911007) has the molecular formula C38H42ClF5N4O and a molecular weight of 701.22 g/mol. Its IUPAC name is acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne.

Molecular Properties

Compound Nameacetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne
PubChem CID164911007
Molecular FormulaC38H42ClF5N4O
Molecular Weight701.22 g/mol
Exact Mass700.30
IUPAC Nameacetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne
SMILESC#C.C#CC.CN.CNCC(c1nc(-c2ccc(F)cc2)c2c(c1F)C(C)(C=O)CC2)C(F)(F)F.Cc1cc(C)c2nc(C)c(Cl)cc2c1
InChIInChI=1S/C20H19F5N2O.C12H12ClN.C3H4.C2H2.CH5N/c1-19(10-28)8-7-13-15(19)16(22)18(14(9-26-2)20(23,24)25)27-17(13)11-3-5-12(21)6-4-11;1-7-4-8(2)12-10(5-7)6-11(13)9(3)14-12;1-3-2;2*1-2/h3-6,10,14,26H,7-9H2,1-2H3;4-6H,1-3H3;1H,2H3;1-2H;2H2,1H3
InChIKeyXYJXERDYLHSBNP-UHFFFAOYSA-N
XLogP8.57
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.22
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne with MolForge

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Related Compounds

N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine;ethane;formamide
CID 169241082
N-[(3-chloro-2,8-dimethylquinolin-6-yl)methyl]-3,3,3-trifluoro-2-[4-fluoro-1-(4-fluorophenyl)-5,5-dimethyl-6,7-dihydrocyclopenta[c]pyridin-3-yl]propan-1-amine
CID 169241083

Frequently Asked Questions

What is the IUPAC name of acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne?
The IUPAC name of acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne (CID 164911007) is acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne.
What is the SMILES notation for acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne?
The canonical SMILES for acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne is C#C.C#CC.CN.CNCC(c1nc(-c2ccc(F)cc2)c2c(c1F)C(C)(C=O)CC2)C(F)(F)F.Cc1cc(C)c2nc(C)c(Cl)cc2c1.
What is the InChIKey of acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne?
The InChIKey is XYJXERDYLHSBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O.C12H12ClN.C3H4.C2H2.CH5N/c1-19(10-28)8-7-13-15(19)16(22)18(14(9-26-2)20(23,24)25)27-17(13)11-3-5-12(21)6-4-11;1-7-4-8(2)12-10(5-7)6-11(13)9(3)14-12;1-3-2;2*1-2/h3-6,10,14,26H,7-9H2,1-2H3;4-6H,1-3H3;1H,2H3;1-2H;2H2,1H3.
What are the key properties of acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne?
acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne has a molecular weight of 701.22 g/mol, XLogP of 8.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-chloro-2,6,8-trimethylquinoline;4-fluoro-1-(4-fluorophenyl)-5-methyl-3-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]-6,7-dihydrocyclopenta[c]pyridine-5-carbaldehyde;methanamine;prop-1-yne is sourced from PubChem (CID 164911007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).