methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C29H30ClF4N3O2 — CID 67383576

IUPACmethyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)c(F)cc12
InChIInChI=1S/C29H30ClF4N3O2/c1-39-28(38)26-21-15-24(31)23(30)16-25(21)35-27(18-6-5-7-19(14-18)29(32,33)34)22(26)17-36-12-8-20(9-13-36)37-10-3-2-4-11-37/h5-7,14-16,20H,2-4,8-13,17H2,1H3
InChIKeyXNDOISLHEZDHME-UHFFFAOYSA-N
MW564.02 g/mol
LogP6.95
Rot. Bonds5

About methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 67383576) has the molecular formula C29H30ClF4N3O2 and a molecular weight of 564.02 g/mol. Its IUPAC name is methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID67383576
Molecular FormulaC29H30ClF4N3O2
Molecular Weight564.02 g/mol
Exact Mass563.20
IUPAC Namemethyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)c(F)cc12
InChIInChI=1S/C29H30ClF4N3O2/c1-39-28(38)26-21-15-24(31)23(30)16-25(21)35-27(18-6-5-7-19(14-18)29(32,33)34)22(26)17-36-12-8-20(9-13-36)37-10-3-2-4-11-37/h5-7,14-16,20H,2-4,8-13,17H2,1H3
InChIKeyXNDOISLHEZDHME-UHFFFAOYSA-N
XLogP6.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.02
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate with MolForge

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Related Compounds

methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate
CID 67384245
7-ethoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383705
7-chloro-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53464444
6-chloro-7-ethoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53465207
7-ethoxy-6-ethylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67384005
7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383420
6-ethoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53465001
7-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxylic acid
CID 67401050
6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
CID 53464938
6-(piperidine-1-carbonyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53464999
N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,5-naphthyridine-4-carboxamide
CID 53465102
7-chloro-6-ethylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53477252

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 67383576) is methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is COC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)c(F)cc12.
What is the InChIKey of methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is XNDOISLHEZDHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF4N3O2/c1-39-28(38)26-21-15-24(31)23(30)16-25(21)35-27(18-6-5-7-19(14-18)29(32,33)34)22(26)17-36-12-8-20(9-13-36)37-10-3-2-4-11-37/h5-7,14-16,20H,2-4,8-13,17H2,1H3.
What are the key properties of methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 564.02 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 67383576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).