1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one

C52H70F4N6O2 — CID 160622022

IUPAC1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one
SMILESCc1ccc(N2C[C@@H](CC(=O)CC3CCN(C(C)C)CC3)CC(F)(F)C2)c2cccnc12.Cc1ccc(N2C[C@H](CC(=O)CC3CCN(C(C)C)CC3)CC(F)(F)C2)c2cccnc12
InChIInChI=1S/2C26H35F2N3O/c2*1-18(2)30-11-8-20(9-12-30)13-22(32)14-21-15-26(27,28)17-31(16-21)24-7-6-19(3)25-23(24)5-4-10-29-25/h2*4-7,10,18,20-21H,8-9,11-17H2,1-3H3/t2*21-/m10/s1
InChIKeyRGVCFQULPJRNDN-FUAXNEBDSA-N
MW887.16 g/mol
LogP10.95
Rot. Bonds12

About 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one

1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one (PubChem CID 160622022) has the molecular formula C52H70F4N6O2 and a molecular weight of 887.16 g/mol. Its IUPAC name is 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one.

Molecular Properties

Compound Name1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one
PubChem CID160622022
Molecular FormulaC52H70F4N6O2
Molecular Weight887.16 g/mol
Exact Mass886.55
IUPAC Name1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one
SMILESCc1ccc(N2C[C@@H](CC(=O)CC3CCN(C(C)C)CC3)CC(F)(F)C2)c2cccnc12.Cc1ccc(N2C[C@H](CC(=O)CC3CCN(C(C)C)CC3)CC(F)(F)C2)c2cccnc12
InChIInChI=1S/2C26H35F2N3O/c2*1-18(2)30-11-8-20(9-12-30)13-22(32)14-21-15-26(27,28)17-31(16-21)24-7-6-19(3)25-23(24)5-4-10-29-25/h2*4-7,10,18,20-21H,8-9,11-17H2,1-3H3/t2*21-/m10/s1
InChIKeyRGVCFQULPJRNDN-FUAXNEBDSA-N
XLogP10.95
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.16
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one with MolForge

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Related Compounds

Bis(2,8-di(trifluoromethyl)quinolin-4-yl-2-pyridyl) ketone
CID 3015810
1-[4-(4-Propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one
CID 156427463
N-(1-methylpiperidin-4-yl)-1-(4-(3-oxo-9-(quinolin-3-yl)-3,4-dihydropyrazino[2,3-c]quinolin-1(2H)-yl)-2-(trifluoromethyl)phenyl)piperidine-4-carboxamide
CID 46191629
1-[4-[4-(4-Methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 46191693
Bis[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methanone
CID 53771260
1-[4-[1-(1-methylpiperidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 58525181
1-[4-[4-(1-Methylpiperidine-4-carbonyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 58525200
N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydro-1H-pyrazino[2,3-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 67356301
1-[4-(2,3-dioxo-9-quinolin-3-yl-4H-pyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 68150329
(3R)-N,N-diethyl-1-[1-[2-pyridin-4-yl-6-(trifluoromethyl)quinoline-4-carbonyl]piperidin-4-yl]piperidine-3-carboxamide
CID 69694232
1-(3,4-Difluorophenyl)-9-quinolin-3-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one
CID 69923497
(4-Fluorophenyl)-[1-[6-[2-(trifluoromethyl)azet-3-yl]quinolin-4-yl]piperidin-4-yl]methanone
CID 71017523

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one?
The IUPAC name of 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one (CID 160622022) is 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one.
What is the SMILES notation for 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one?
The canonical SMILES for 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one is Cc1ccc(N2C[C@@H](CC(=O)CC3CCN(C(C)C)CC3)CC(F)(F)C2)c2cccnc12.Cc1ccc(N2C[C@H](CC(=O)CC3CCN(C(C)C)CC3)CC(F)(F)C2)c2cccnc12.
What is the InChIKey of 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one?
The InChIKey is RGVCFQULPJRNDN-FUAXNEBDSA-N. The full InChI is InChI=1S/2C26H35F2N3O/c2*1-18(2)30-11-8-20(9-12-30)13-22(32)14-21-15-26(27,28)17-31(16-21)24-7-6-19(3)25-23(24)5-4-10-29-25/h2*4-7,10,18,20-21H,8-9,11-17H2,1-3H3/t2*21-/m10/s1.
What are the key properties of 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one?
1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one has a molecular weight of 887.16 g/mol, XLogP of 10.95, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one;1-[(3R)-5,5-difluoro-1-(8-methylquinolin-5-yl)piperidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)propan-2-one is sourced from PubChem (CID 160622022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).