[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

C27H29F3N4O2 — CID 171658320

IUPAC[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
SMILESCc1c([C@@H](C)Nc2ccnc3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C27H29F3N4O2/c1-17-21(4-3-5-23(17)27(28,29)30)18(2)32-25-8-9-31-24-7-6-20(14-22(24)25)33-10-12-34(13-11-33)26(35)19-15-36-16-19/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyVNBBAEFDWNTIFJ-GOSISDBHSA-N
MW498.55 g/mol
LogP5.03
Rot. Bonds5

About [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 171658320) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
PubChem CID171658320
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
SMILESCc1c([C@@H](C)Nc2ccnc3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C27H29F3N4O2/c1-17-21(4-3-5-23(17)27(28,29)30)18(2)32-25-8-9-31-24-7-6-20(14-22(24)25)33-10-12-34(13-11-33)26(35)19-15-36-16-19/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H,31,32)/t18-/m1/s1
InChIKeyVNBBAEFDWNTIFJ-GOSISDBHSA-N
XLogP5.03
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-naphthalen-2-ylacetamide
CID 9801682
(R)-N-(6-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)quinolin-7-yl)acetamide
CID 10072252
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
CID 46191573
N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
CID 46191758
1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780179
9-(isoquinolin-4-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780383
4-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49781257
2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(5-quinolinylmethyl)acetamide
CID 16189098
3-Methoxy-1-[4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 49780177
3-(Dimethylamino)-1-[4-[4-[(6-quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 49780178
9-(naphthalen-2-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780592
US20250025443, Example 368
CID 90670165

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The IUPAC name of [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (CID 171658320) is [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.
What is the SMILES notation for [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The canonical SMILES for [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is Cc1c([C@@H](C)Nc2ccnc3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The InChIKey is VNBBAEFDWNTIFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-17-21(4-3-5-23(17)27(28,29)30)18(2)32-25-8-9-31-24-7-6-20(14-22(24)25)33-10-12-34(13-11-33)26(35)19-15-36-16-19/h3-9,14,18-19H,10-13,15-16H2,1-2H3,(H,31,32)/t18-/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 498.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 171658320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).