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

C36H44ClF5N4O — CID 169241082

IUPACN-[(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
SMILESCC.CC.Cc1nc2c(C)cc(CNCC(c3nc(-c4ccc(F)cc4)c4c(c3F)C(C)(C)CC4)C(F)(F)F)cc2cc1Cl.NC=O
InChIInChI=1S/C31H29ClF5N3.2C2H6.CH3NO/c1-16-11-18(12-20-13-24(32)17(2)39-27(16)20)14-38-15-23(31(35,36)37)29-26(34)25-22(9-10-30(25,3)4)28(40-29)19-5-7-21(33)8-6-19;2*1-2;2-1-3/h5-8,11-13,23,38H,9-10,14-15H2,1-4H3;2*1-2H3;1H,(H2,2,3)
InChIKeyIGBTYAWMGVDGAX-UHFFFAOYSA-N
MW679.22 g/mol
LogP9.66
Rot. Bonds6

About 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

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 (PubChem CID 169241082) has the molecular formula C36H44ClF5N4O and a molecular weight of 679.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169241082
Molecular FormulaC36H44ClF5N4O
Molecular Weight679.22 g/mol
Exact Mass678.31
IUPAC NameN-[(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
SMILESCC.CC.Cc1nc2c(C)cc(CNCC(c3nc(-c4ccc(F)cc4)c4c(c3F)C(C)(C)CC4)C(F)(F)F)cc2cc1Cl.NC=O
InChIInChI=1S/C31H29ClF5N3.2C2H6.CH3NO/c1-16-11-18(12-20-13-24(32)17(2)39-27(16)20)14-38-15-23(31(35,36)37)29-26(34)25-22(9-10-30(25,3)4)28(40-29)19-5-7-21(33)8-6-19;2*1-2;2-1-3/h5-8,11-13,23,38H,9-10,14-15H2,1-4H3;2*1-2H3;1H,(H2,2,3)
InChIKeyIGBTYAWMGVDGAX-UHFFFAOYSA-N
XLogP9.66
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-[2-[1-(5-chloro-2,4-difluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-cyclopropylethyl]formamide;3-chloro-2,6-dimethylquinoline;ethanol;methanamine;methoxymethane
CID 164910849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.Cc1nc2c(C)cc(CNCC(c3nc(-c4ccc(F)cc4)c4c(c3F)C(C)(C)CC4)C(F)(F)F)cc2cc1Cl.NC=O.
What is the InChIKey of 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?
The InChIKey is IGBTYAWMGVDGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF5N3.2C2H6.CH3NO/c1-16-11-18(12-20-13-24(32)17(2)39-27(16)20)14-38-15-23(31(35,36)37)29-26(34)25-22(9-10-30(25,3)4)28(40-29)19-5-7-21(33)8-6-19;2*1-2;2-1-3/h5-8,11-13,23,38H,9-10,14-15H2,1-4H3;2*1-2H3;1H,(H2,2,3).
What are the key properties of 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?
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 has a molecular weight of 679.22 g/mol, XLogP of 9.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169241082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).