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

C28H31F3N4O2 — CID 171658401

IUPAC[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1c([C@@H](C)Nc2ccnc3ccc(N4CCN(C(=O)C5CCCO5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C28H31F3N4O2/c1-18-21(5-3-6-23(18)28(29,30)31)19(2)33-25-10-11-32-24-9-8-20(17-22(24)25)34-12-14-35(15-13-34)27(36)26-7-4-16-37-26/h3,5-6,8-11,17,19,26H,4,7,12-16H2,1-2H3,(H,32,33)/t19-,26?/m1/s1
InChIKeyWFWCEWXGYOYOKL-ICCFGIFFSA-N
MW512.58 g/mol
LogP5.56
Rot. Bonds5

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

[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 171658401) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID171658401
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1c([C@@H](C)Nc2ccnc3ccc(N4CCN(C(=O)C5CCCO5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C28H31F3N4O2/c1-18-21(5-3-6-23(18)28(29,30)31)19(2)33-25-10-11-32-24-9-8-20(17-22(24)25)34-12-14-35(15-13-34)27(36)26-7-4-16-37-26/h3,5-6,8-11,17,19,26H,4,7,12-16H2,1-2H3,(H,32,33)/t19-,26?/m1/s1
InChIKeyWFWCEWXGYOYOKL-ICCFGIFFSA-N
XLogP5.56
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3R)-3-methylpiperazin-1-yl]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinolin-4-amine
CID 171658325
2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 170555847
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
oxolan-2-yl-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 171996126
[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 156526957
oxolan-2-yl-(4-quinazolin-6-ylpiperazin-1-yl)methanone
CID 126894159
N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-piperazin-1-ylquinolin-4-amine
CID 171658454
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971476
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 171658316
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
CID 171504087

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]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 171658401) is [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxolan-2-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]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone is Cc1c([C@@H](C)Nc2ccnc3ccc(N4CCN(C(=O)C5CCCO5)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]-(oxolan-2-yl)methanone?
The InChIKey is WFWCEWXGYOYOKL-ICCFGIFFSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-18-21(5-3-6-23(18)28(29,30)31)19(2)33-25-10-11-32-24-9-8-20(17-22(24)25)34-12-14-35(15-13-34)27(36)26-7-4-16-37-26/h3,5-6,8-11,17,19,26H,4,7,12-16H2,1-2H3,(H,32,33)/t19-,26?/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]-(oxolan-2-yl)methanone?
[4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 512.58 g/mol, XLogP of 5.56, 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]-(oxolan-2-yl)methanone is sourced from PubChem (CID 171658401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).