[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone

C27H29F3N4O2 — CID 171658301

IUPAC[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
SMILESC[C@@H](Nc1ccnc2ccc(N3CCN(C(=O)[C@H]4CCOC4)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C27H29F3N4O2/c1-17(20-3-2-4-21(25(20)28)26(29)30)32-24-7-9-31-23-6-5-19(15-22(23)24)33-10-12-34(13-11-33)27(35)18-8-14-36-16-18/h2-7,9,15,17-18,26H,8,10-14,16H2,1H3,(H,31,32)/t17-,18+/m1/s1
InChIKeyQTYWBSCUZHRHOV-MSOLQXFVSA-N
MW498.55 g/mol
LogP5.17
Rot. Bonds6

About [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone

[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 171658301) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
PubChem CID171658301
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
SMILESC[C@@H](Nc1ccnc2ccc(N3CCN(C(=O)[C@H]4CCOC4)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C27H29F3N4O2/c1-17(20-3-2-4-21(25(20)28)26(29)30)32-24-7-9-31-23-6-5-19(15-22(23)24)33-10-12-34(13-11-33)27(35)18-8-14-36-16-18/h2-7,9,15,17-18,26H,8,10-14,16H2,1H3,(H,31,32)/t17-,18+/m1/s1
InChIKeyQTYWBSCUZHRHOV-MSOLQXFVSA-N
XLogP5.17
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone with MolForge

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Related Compounds

3-Methoxy-1-[4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 49780177
N-[(3-fluorophenyl)methyl]-1-(1-quinolin-8-ylethyl)piperidine-4-carboxamide
CID 90670164
N-[[(5S)-3-[3-fluoro-4-(4-quinolin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10576057
US20250042857, Example B-4
CID 169683129
US20250042857, Example B-110
CID 169683164
US20250042857, Example B-3
CID 169683120
(R)-1-(4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)piperazin-1-yl)ethan-1-one
CID 169683357
US20250042857, Example A-99
CID 169683374
US20250042857, Example A-100
CID 169683375
(R)-1-(4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)ethan-1-one
CID 169683465
US20250042857, Example B-109
CID 169683488
N-((R)-1-(4-(((R)-1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)amino)quinolin-6-yl)pyrrolidin-3-yl)acetamide
CID 171658302

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone (CID 171658301) is [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone is C[C@@H](Nc1ccnc2ccc(N3CCN(C(=O)[C@H]4CCOC4)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The InChIKey is QTYWBSCUZHRHOV-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-17(20-3-2-4-21(25(20)28)26(29)30)32-24-7-9-31-23-6-5-19(15-22(23)24)33-10-12-34(13-11-33)27(35)18-8-14-36-16-18/h2-7,9,15,17-18,26H,8,10-14,16H2,1H3,(H,31,32)/t17-,18+/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?
[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 498.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 171658301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).