N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C40H44Cl2F6N6O2 — CID 170697104

IUPACN-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCOC1=C(C=CC(=C1)C2=NC=CC(=C2Cl)C3=C(C(=CC=C3)C4=NC(=C(C=C4)CNC5CCN(CC5)CC(F)(F)F)OC)Cl)CNC6CCN(CC6)CC(F)(F)F
InChIInChI=1S/C40H44Cl2F6N6O2/c1-55-34-20-25(6-7-26(34)21-50-28-11-16-53(17-12-28)23-39(43,44)45)37-36(42)31(10-15-49-37)30-4-3-5-32(35(30)41)33-9-8-27(38(52-33)56-2)22-51-29-13-18-54(19-14-29)24-40(46,47)48/h3-10,15,20,28-29,50-51H,11-14,16-19,21-24H2,1-2H3
InChIKeyPYUCFOSOXWBCTK-UHFFFAOYSA-N
MW825.70 g/mol
LogP8.40
Rot. Bonds13

About N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 170697104) has the molecular formula C40H44Cl2F6N6O2 and a molecular weight of 825.70 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID170697104
Molecular FormulaC40H44Cl2F6N6O2
Molecular Weight825.70 g/mol
Exact Mass824.28
IUPAC NameN-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCOC1=C(C=CC(=C1)C2=NC=CC(=C2Cl)C3=C(C(=CC=C3)C4=NC(=C(C=C4)CNC5CCN(CC5)CC(F)(F)F)OC)Cl)CNC6CCN(CC6)CC(F)(F)F
InChIInChI=1S/C40H44Cl2F6N6O2/c1-55-34-20-25(6-7-26(34)21-50-28-11-16-53(17-12-28)23-39(43,44)45)37-36(42)31(10-15-49-37)30-4-3-5-32(35(30)41)33-9-8-27(38(52-33)56-2)22-51-29-13-18-54(19-14-29)24-40(46,47)48/h3-10,15,20,28-29,50-51H,11-14,16-19,21-24H2,1-2H3
InChIKeyPYUCFOSOXWBCTK-UHFFFAOYSA-N
XLogP8.40
TPSA74.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms56
Complexity1180

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.70
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine with MolForge

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Related Compounds

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
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
1-[6-[[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]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170696361
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 170697104) is N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is COC1=C(C=CC(=C1)C2=NC=CC(=C2Cl)C3=C(C(=CC=C3)C4=NC(=C(C=C4)CNC5CCN(CC5)CC(F)(F)F)OC)Cl)CNC6CCN(CC6)CC(F)(F)F.
What is the InChIKey of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is PYUCFOSOXWBCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl2F6N6O2/c1-55-34-20-25(6-7-26(34)21-50-28-11-16-53(17-12-28)23-39(43,44)45)37-36(42)31(10-15-49-37)30-4-3-5-32(35(30)41)33-9-8-27(38(52-33)56-2)22-51-29-13-18-54(19-14-29)24-40(46,47)48/h3-10,15,20,28-29,50-51H,11-14,16-19,21-24H2,1-2H3.
What are the key properties of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 825.70 g/mol, XLogP of 8.40, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 170697104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).