[6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol

C42H43F6N5O2 — CID 123783625

IUPAC[6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol
SMILESCOc1ncccc1-c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(O)NC(c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C42H43F6N5O2/c1-55-40-32(14-9-19-49-40)28-15-16-35-33(25-28)36(39(54)51-38(42(46,47)48)27-10-4-2-5-11-27)34(37(50-35)29-12-8-13-30(24-29)41(43,44)45)26-52-22-17-31(18-23-52)53-20-6-3-7-21-53/h2,4-5,8-16,19,24-25,31,38-39,51,54H,3,6-7,17-18,20-23,26H2,1H3
InChIKeyZKRDTFXEDVLAKH-UHFFFAOYSA-N
MW763.83 g/mol
LogP9.33
Rot. Bonds10

About [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol

[6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol (PubChem CID 123783625) has the molecular formula C42H43F6N5O2 and a molecular weight of 763.83 g/mol. Its IUPAC name is [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol.

Molecular Properties

Compound Name[6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol
PubChem CID123783625
Molecular FormulaC42H43F6N5O2
Molecular Weight763.83 g/mol
Exact Mass763.33
IUPAC Name[6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol
SMILESCOc1ncccc1-c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(O)NC(c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C42H43F6N5O2/c1-55-40-32(14-9-19-49-40)28-15-16-35-33(25-28)36(39(54)51-38(42(46,47)48)27-10-4-2-5-11-27)34(37(50-35)29-12-8-13-30(24-29)41(43,44)45)26-52-22-17-31(18-23-52)53-20-6-3-7-21-53/h2,4-5,8-16,19,24-25,31,38-39,51,54H,3,6-7,17-18,20-23,26H2,1H3
InChIKeyZKRDTFXEDVLAKH-UHFFFAOYSA-N
XLogP9.33
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.83
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol with MolForge

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Related Compounds

[(4-{2-[(2R)-Piperidin-2-yl]ethoxy}quinoline-3,6-diyl)dibenzene-3,1-diyl]dimethanol
CID 52936831
(R)-[(1S,2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
CID 44276637
(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide
CID 44276663
(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70689867
US10660877, Example 774
CID 134329892
US10201546, Example 128b
CID 138805828
US10201546, Example 128c
CID 138805829
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
CID 140836918
1-[3-(3-Fluoro-5-methoxyphenyl)-6-(2,3,5-trifluoro-6-hydroxyphenyl)quinolin-4-yl]piperidin-4-ol
CID 140836932
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 140836992
(R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70683570
(S)-(6-methoxy-4-quinolyl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]vinyl]quinuclidin-2-yl]methanol
CID 71595106

Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol?
The IUPAC name of [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol (CID 123783625) is [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol.
What is the SMILES notation for [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol?
The canonical SMILES for [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol is COc1ncccc1-c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(O)NC(c3ccccc3)C(F)(F)F)c2c1.
What is the InChIKey of [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol?
The InChIKey is ZKRDTFXEDVLAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F6N5O2/c1-55-40-32(14-9-19-49-40)28-15-16-35-33(25-28)36(39(54)51-38(42(46,47)48)27-10-4-2-5-11-27)34(37(50-35)29-12-8-13-30(24-29)41(43,44)45)26-52-22-17-31(18-23-52)53-20-6-3-7-21-53/h2,4-5,8-16,19,24-25,31,38-39,51,54H,3,6-7,17-18,20-23,26H2,1H3.
What are the key properties of [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol?
[6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol has a molecular weight of 763.83 g/mol, XLogP of 9.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methoxy-3-pyridinyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]-[(2,2,2-trifluoro-1-phenylethyl)amino]methanol is sourced from PubChem (CID 123783625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).