3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione

C29H30F3N3O4 — CID 177017134

IUPAC3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
SMILESCC1(C)CN(Cc2ccc(OC(F)F)cc2)CC[C@]1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F
InChIInChI=1S/C29H30F3N3O4/c1-28(2)16-35(15-17-3-5-19(6-4-17)39-27(31)32)12-11-29(28,38)22-8-9-23-21(25(22)30)13-18(14-33-23)20-7-10-24(36)34-26(20)37/h3-6,8-9,13-14,20,27,38H,7,10-12,15-16H2,1-2H3,(H,34,36,37)/t20?,29-/m0/s1
InChIKeyQKMJPOSCANZSOX-PRTIIRGTSA-N
MW541.57 g/mol
LogP4.62
Rot. Bonds6

About 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione

3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (PubChem CID 177017134) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
PubChem CID177017134
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Name3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
SMILESCC1(C)CN(Cc2ccc(OC(F)F)cc2)CC[C@]1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F
InChIInChI=1S/C29H30F3N3O4/c1-28(2)16-35(15-17-3-5-19(6-4-17)39-27(31)32)12-11-29(28,38)22-8-9-23-21(25(22)30)13-18(14-33-23)20-7-10-24(36)34-26(20)37/h3-6,8-9,13-14,20,27,38H,7,10-12,15-16H2,1-2H3,(H,34,36,37)/t20?,29-/m0/s1
InChIKeyQKMJPOSCANZSOX-PRTIIRGTSA-N
XLogP4.62
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-6-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 1261372
N-(3-methoxyphenyl)-6,8-dimethyl-2-(4-pyridinyl)-4-quinolinecarboxamide
CID 2220917
[4-Hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 13544846
US20250042857, Example A-40
CID 167184932
7-methoxy-2-phenyl-N-(4-pyridin-3-ylphenyl)quinoline-4-carboxamide
CID 164620499
N-[4-(7-methoxyquinolin-3-yl)phenyl]-3-phenylpropanamide
CID 172440610
US20250042857, Example A-58
CID 169683307
(2S)-3-[5-[7-methoxy-6-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170587494
(2S)-3-[5-[7-methoxy-4-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588460
(2S)-3-[5-(7-methoxyquinolin-8-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177292230
2-(4-methoxyphenyl)-6-propan-2-yl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 3442295
N-[4-[6-tert-butyl-8-(2,6-dioxo-3-piperidyl)-5-methoxy-3-quinolyl]phenyl]methanesulfonamide
CID 86577792

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione (CID 177017134) is 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is CC1(C)CN(Cc2ccc(OC(F)F)cc2)CC[C@]1(O)c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F.
What is the InChIKey of 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?
The InChIKey is QKMJPOSCANZSOX-PRTIIRGTSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-28(2)16-35(15-17-3-5-19(6-4-17)39-27(31)32)12-11-29(28,38)22-8-9-23-21(25(22)30)13-18(14-33-23)20-7-10-24(36)34-26(20)37/h3-6,8-9,13-14,20,27,38H,7,10-12,15-16H2,1-2H3,(H,34,36,37)/t20?,29-/m0/s1.
What are the key properties of 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione?
3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione has a molecular weight of 541.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).