1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone

C42H44F2N4O3 — CID 142906189

IUPAC1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone
SMILESCCCc1cc(-c2cc(CN3CCC(N(Cc4ccnc(-c5ccc(F)c(F)c5)c4)c4ccc(OC)cc4)CC3)ccn2)cc(OC)c1C(C)=O
InChIInChI=1S/C42H44F2N4O3/c1-5-6-32-23-33(25-41(51-4)42(32)28(2)49)40-21-29(13-17-46-40)26-47-19-15-35(16-20-47)48(34-8-10-36(50-3)11-9-34)27-30-14-18-45-39(22-30)31-7-12-37(43)38(44)24-31/h7-14,17-18,21-25,35H,5-6,15-16,19-20,26-27H2,1-4H3
InChIKeyBMBZTNMCXWPOPI-UHFFFAOYSA-N
MW690.83 g/mol
LogP8.93
Rot. Bonds13

About 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone

1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone (PubChem CID 142906189) has the molecular formula C42H44F2N4O3 and a molecular weight of 690.83 g/mol. Its IUPAC name is 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone
PubChem CID142906189
Molecular FormulaC42H44F2N4O3
Molecular Weight690.83 g/mol
Exact Mass690.34
IUPAC Name1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone
SMILESCCCc1cc(-c2cc(CN3CCC(N(Cc4ccnc(-c5ccc(F)c(F)c5)c4)c4ccc(OC)cc4)CC3)ccn2)cc(OC)c1C(C)=O
InChIInChI=1S/C42H44F2N4O3/c1-5-6-32-23-33(25-41(51-4)42(32)28(2)49)40-21-29(13-17-46-40)26-47-19-15-35(16-20-47)48(34-8-10-36(50-3)11-9-34)27-30-14-18-45-39(22-30)31-7-12-37(43)38(44)24-31/h7-14,17-18,21-25,35H,5-6,15-16,19-20,26-27H2,1-4H3
InChIKeyBMBZTNMCXWPOPI-UHFFFAOYSA-N
XLogP8.93
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone with MolForge

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Related Compounds

12-Methylchromeno[2,3-g]quinolin-11-one
CID 385094
8-methyl-7-(2-methyl-4-pyridinyl)-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 177849411
(3S)-4,4,4-trifluoro-1-(2-methoxyphenyl)-3-(2-pyridin-2-ylphenyl)butan-1-one
CID 139186808
[4-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]-4-methylpiperidin-1-yl]-[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]methanone
CID 10122579
[2,6-dimethyl-4-(1-oxidopyridin-1-ium-4-yl)phenyl]-[4-methyl-4-[4-(N-[4-(trifluoromethoxy)phenyl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
CID 10211742
2,6-dimethyl-N-[(3S)-3-[4-[(R)-(6-methylpyridin-2-yl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11181187
2,6-Dimethyl-N-(3-{4-[(6-methyl-pyridin-2-yloxy)-(4-trifluoromethyl-phenyl)-methyl]-piperidin-1-yl}-butyl)-4-pyridin-4-yl-benzamide
CID 11215803
2,6-dimethyl-N-[3-[4-[(R)-(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
CID 11331101
N,1-bis[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 18174140
N,1-bis[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 18174160
N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 18174230
N-[4-(trifluoromethoxy)phenyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352462

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone (CID 142906189) is 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone is CCCc1cc(-c2cc(CN3CCC(N(Cc4ccnc(-c5ccc(F)c(F)c5)c4)c4ccc(OC)cc4)CC3)ccn2)cc(OC)c1C(C)=O.
What is the InChIKey of 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone?
The InChIKey is BMBZTNMCXWPOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F2N4O3/c1-5-6-32-23-33(25-41(51-4)42(32)28(2)49)40-21-29(13-17-46-40)26-47-19-15-35(16-20-47)48(34-8-10-36(50-3)11-9-34)27-30-14-18-45-39(22-30)31-7-12-37(43)38(44)24-31/h7-14,17-18,21-25,35H,5-6,15-16,19-20,26-27H2,1-4H3.
What are the key properties of 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone?
1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone has a molecular weight of 690.83 g/mol, XLogP of 8.93, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]methyl]-2-pyridinyl]-2-methoxy-6-propylphenyl]ethanone is sourced from PubChem (CID 142906189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).