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

C28H31F4N3O — CID 171658324

IUPAC1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCc1c([C@@H](C)Nc2ccnc3ccc(C4(F)CCN(C(=O)C(C)C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C28H31F4N3O/c1-17(2)26(36)35-14-11-27(29,12-15-35)20-8-9-24-22(16-20)25(10-13-33-24)34-19(4)21-6-5-7-23(18(21)3)28(30,31)32/h5-10,13,16-17,19H,11-12,14-15H2,1-4H3,(H,33,34)/t19-/m1/s1
InChIKeyZYPHQHDYYONTPW-LJQANCHMSA-N
MW501.57 g/mol
LogP7.18
Rot. Bonds5

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

1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 171658324) has the molecular formula C28H31F4N3O and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID171658324
Molecular FormulaC28H31F4N3O
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Name1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCc1c([C@@H](C)Nc2ccnc3ccc(C4(F)CCN(C(=O)C(C)C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C28H31F4N3O/c1-17(2)26(36)35-14-11-27(29,12-15-35)20-8-9-24-22(16-20)25(10-13-33-24)34-19(4)21-6-5-7-23(18(21)3)28(30,31)32/h5-10,13,16-17,19H,11-12,14-15H2,1-4H3,(H,33,34)/t19-/m1/s1
InChIKeyZYPHQHDYYONTPW-LJQANCHMSA-N
XLogP7.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

Baxdrostat
CID 71535962
((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
6-Isoquinolin-4-yl-3,4-dihydroquinolin-2(1H)-one
CID 25147692
6-Isoquinolin-4-yl-1-methyl-3,4-dihydroquinolin-2(1H)-one
CID 25147691
(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4-(quinolin-6-yl)phenyl)ethylamino)pentanamide
CID 46231379
QL-Xii-03
CID 73776206
N-[1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 68486699
N-[2-(4-Methylpiperazin-1-Yl)-5-(Quinolin-3-Yl)phenyl]-6-Oxo-4-(Trifluoromethyl)-1,6-Dihydropyridine-3-Carboxamide
CID 76871930
N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-2-(4-(isoquinolin-7-yl)phenyl)acetamide (4)
CID 118009698
N-[(1R)-1-[4-[(8-methyl-6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]acetamide
CID 71583604
N-(1-ethylpiperidin-3-yl)benzo[g]quinolin-4-amine
CID 182807
2,2,4,10-Tetramethyl-6-trifluoromethyl-1,2,3,4-tetrahydro-pyrido[3,2-g]quinoline
CID 9818071

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 171658324) is 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one is Cc1c([C@@H](C)Nc2ccnc3ccc(C4(F)CCN(C(=O)C(C)C)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZYPHQHDYYONTPW-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31F4N3O/c1-17(2)26(36)35-14-11-27(29,12-15-35)20-8-9-24-22(16-20)25(10-13-33-24)34-19(4)21-6-5-7-23(18(21)3)28(30,31)32/h5-10,13,16-17,19H,11-12,14-15H2,1-4H3,(H,33,34)/t19-/m1/s1.
What are the key properties of 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 501.57 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-4-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinolin-6-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 171658324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).