[4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone

C29H29Cl2F4N3O — CID 59265814

IUPAC[4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone
SMILESCC1CN(C2CCN(C(=O)c3cc(C(F)(F)F)nc4ccc(F)cc34)CC2)CCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H29Cl2F4N3O/c1-17-16-38(9-6-19(17)12-18-2-4-24(30)25(31)13-18)21-7-10-37(11-8-21)28(39)23-15-27(29(33,34)35)36-26-5-3-20(32)14-22(23)26/h2-5,13-15,17,19,21H,6-12,16H2,1H3
InChIKeySCDYYNHYMSOOMD-UHFFFAOYSA-N
MW582.47 g/mol
LogP7.50
Rot. Bonds4

About [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone

[4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone (PubChem CID 59265814) has the molecular formula C29H29Cl2F4N3O and a molecular weight of 582.47 g/mol. Its IUPAC name is [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone
PubChem CID59265814
Molecular FormulaC29H29Cl2F4N3O
Molecular Weight582.47 g/mol
Exact Mass581.16
IUPAC Name[4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone
SMILESCC1CN(C2CCN(C(=O)c3cc(C(F)(F)F)nc4ccc(F)cc34)CC2)CCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H29Cl2F4N3O/c1-17-16-38(9-6-19(17)12-18-2-4-24(30)25(31)13-18)21-7-10-37(11-8-21)28(39)23-15-27(29(33,34)35)36-26-5-3-20(32)14-22(23)26/h2-5,13-15,17,19,21H,6-12,16H2,1H3
InChIKeySCDYYNHYMSOOMD-UHFFFAOYSA-N
XLogP7.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.47
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

AV-608
CID 9917079
(2-chloroquinolin-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2355914
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethenylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 11386642
Quinoline-8-carboxylic acid [1''-(3,4-dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-amide
CID 11540776
6-(1,4'-Bipiperidin-1'-ylcarbonyl)-9-chloro-1,2,3,4-tetrahydroacridine
CID 15945469
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone
CID 44389677
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389688
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389704
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 44389721
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-3-ylmethanone
CID 44389735
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389736
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389737

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone?
The IUPAC name of [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone (CID 59265814) is [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone?
The canonical SMILES for [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone is CC1CN(C2CCN(C(=O)c3cc(C(F)(F)F)nc4ccc(F)cc34)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone?
The InChIKey is SCDYYNHYMSOOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F4N3O/c1-17-16-38(9-6-19(17)12-18-2-4-24(30)25(31)13-18)21-7-10-37(11-8-21)28(39)23-15-27(29(33,34)35)36-26-5-3-20(32)14-22(23)26/h2-5,13-15,17,19,21H,6-12,16H2,1H3.
What are the key properties of [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone?
[4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone has a molecular weight of 582.47 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]methanone is sourced from PubChem (CID 59265814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).