2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone

C27H29F4N3O2 — CID 171658380

IUPAC2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone
SMILESCOC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(=O)CF)CC1
InChIInChI=1S/C27H29F4N3O2/c1-17-20(5-4-6-22(17)27(29,30)31)18(2)33-24-9-12-32-23-8-7-19(15-21(23)24)26(36-3)10-13-34(14-11-26)25(35)16-28/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,32,33)/t18-/m1/s1
InChIKeyZXDINQBLRXYVII-GOSISDBHSA-N
MW503.54 g/mol
LogP6.17
Rot. Bonds6

About 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone

2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone (PubChem CID 171658380) has the molecular formula C27H29F4N3O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone
PubChem CID171658380
Molecular FormulaC27H29F4N3O2
Molecular Weight503.54 g/mol
Exact Mass503.22
IUPAC Name2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone
SMILESCOC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(=O)CF)CC1
InChIInChI=1S/C27H29F4N3O2/c1-17-20(5-4-6-22(17)27(29,30)31)18(2)33-24-9-12-32-23-8-7-19(15-21(23)24)26(36-3)10-13-34(14-11-26)25(35)16-28/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,32,33)/t18-/m1/s1
InChIKeyZXDINQBLRXYVII-GOSISDBHSA-N
XLogP6.17
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(quinolin-8-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57390809
N-[4-[(2S)-morpholin-2-yl]phenyl]-2,8-bis(trifluoromethyl)quinolin-4-amine
CID 86766835
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
CID 140836918
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 140836992
US20250042857, Example A-40
CID 167184932
US20250042857, Example A-39
CID 169683256
US20250042857, Example B-95
CID 169683262
US20250042857, Example A-58
CID 169683307
(R)-1-(4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)-7-methoxyquinolin-6-yl)-4-methoxypiperidin-1-yl)ethan-1-one
CID 169683311
US20250042857, Example A-101
CID 169683361
US20250042857, Example A-99
CID 169683374
(R)-1-(4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)ethan-1-one
CID 169683465

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone (CID 171658380) is 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone is COC1(c2ccc3nccc(N[C@H](C)c4cccc(C(F)(F)F)c4C)c3c2)CCN(C(=O)CF)CC1.
What is the InChIKey of 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is ZXDINQBLRXYVII-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29F4N3O2/c1-17-20(5-4-6-22(17)27(29,30)31)18(2)33-24-9-12-32-23-8-7-19(15-21(23)24)26(36-3)10-13-34(14-11-26)25(35)16-28/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,32,33)/t18-/m1/s1.
What are the key properties of 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone?
2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 503.54 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-methoxy-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 171658380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).