1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone

C41H46ClF3N6O4 — CID 170696367

IUPAC1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C41H46ClF3N6O4/c1-25(52)50-18-13-30(14-19-50)47-23-28-9-8-27(22-36(28)54-3)39-38(42)33(12-17-46-39)32-6-5-7-34(37(32)41(43,44)45)35-11-10-29(40(49-35)55-4)24-48-31-15-20-51(21-16-31)26(2)53/h5-12,17,22,30-31,47-48H,13-16,18-21,23-24H2,1-4H3
InChIKeyOYWFXSMZEWURGX-UHFFFAOYSA-N
MW779.30 g/mol
LogP7.37
Rot. Bonds11

About 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone

1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone (PubChem CID 170696367) has the molecular formula C41H46ClF3N6O4 and a molecular weight of 779.30 g/mol. Its IUPAC name is 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
PubChem CID170696367
Molecular FormulaC41H46ClF3N6O4
Molecular Weight779.30 g/mol
Exact Mass778.32
IUPAC Name1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
InChIInChI=1S/C41H46ClF3N6O4/c1-25(52)50-18-13-30(14-19-50)47-23-28-9-8-27(22-36(28)54-3)39-38(42)33(12-17-46-39)32-6-5-7-34(37(32)41(43,44)45)35-11-10-29(40(49-35)55-4)24-48-31-15-20-51(21-16-31)26(2)53/h5-12,17,22,30-31,47-48H,13-16,18-21,23-24H2,1-4H3
InChIKeyOYWFXSMZEWURGX-UHFFFAOYSA-N
XLogP7.37
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.30
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(2R,6R)-N-[[4-(5-chloro-6-methoxy-2-pyridinyl)phenyl]methyl]-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 171626137
N-[1-[[6-[3-[3-[5-[(4-acetamidopiperidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperidin-4-yl]acetamide
CID 146206930
1-[4-[[6-[3-[3-[5-[[(1-Acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 146207048
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-[(2R)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696098
N-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2-oxaspiro[3.3]heptan-6-amine
CID 170696177
1-[4-[[6-[2-Chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 170696182
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696195
2-[[6-[3-[2-[4-[(2-Acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-3-(difluoromethoxy)phenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170696199
1-[4-[[4-[4-[3-[5-[[(1-Acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-fluorophenyl]-3-fluoro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone
CID 170696213
2-[[4-[4-[3-[5-[[(1-Acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-(difluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 170696224
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696251
2-[[4-[3-Chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol
CID 170696355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone (CID 170696367) is 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is OYWFXSMZEWURGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClF3N6O4/c1-25(52)50-18-13-30(14-19-50)47-23-28-9-8-27(22-36(28)54-3)39-38(42)33(12-17-46-39)32-6-5-7-34(37(32)41(43,44)45)35-11-10-29(40(49-35)55-4)24-48-31-15-20-51(21-16-31)26(2)53/h5-12,17,22,30-31,47-48H,13-16,18-21,23-24H2,1-4H3.
What are the key properties of 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone?
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 779.30 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 170696367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).