4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol

C45H49F2N3O3 — CID 142818215

IUPAC4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol
SMILESCCCc1cc(-c2cc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4cccc(-c5cc(OC)c(OC)c(C6CC6)c5)c4)CC3)ccn2)cc(C)c1O
InChIInChI=1S/C45H49F2N3O3/c1-5-7-34-23-36(20-29(2)44(34)51)42-22-31(14-17-48-42)28-50(38-12-13-40(46)41(47)26-38)37-15-18-49(19-16-37)27-30-8-6-9-33(21-30)35-24-39(32-10-11-32)45(53-4)43(25-35)52-3/h6,8-9,12-14,17,20-26,32,37,51H,5,7,10-11,15-16,18-19,27-28H2,1-4H3
InChIKeyPLLIYLAUGOLOCB-UHFFFAOYSA-N
MW717.90 g/mol
LogP10.23
Rot. Bonds13

About 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol

4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol (PubChem CID 142818215) has the molecular formula C45H49F2N3O3 and a molecular weight of 717.90 g/mol. Its IUPAC name is 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol.

Molecular Properties

Compound Name4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol
PubChem CID142818215
Molecular FormulaC45H49F2N3O3
Molecular Weight717.90 g/mol
Exact Mass717.37
IUPAC Name4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol
SMILESCCCc1cc(-c2cc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4cccc(-c5cc(OC)c(OC)c(C6CC6)c5)c4)CC3)ccn2)cc(C)c1O
InChIInChI=1S/C45H49F2N3O3/c1-5-7-34-23-36(20-29(2)44(34)51)42-22-31(14-17-48-42)28-50(38-12-13-40(46)41(47)26-38)37-15-18-49(19-16-37)27-30-8-6-9-33(21-30)35-24-39(32-10-11-32)45(53-4)43(25-35)52-3/h6,8-9,12-14,17,20-26,32,37,51H,5,7,10-11,15-16,18-19,27-28H2,1-4H3
InChIKeyPLLIYLAUGOLOCB-UHFFFAOYSA-N
XLogP10.23
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol with MolForge

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Related Compounds

1-[2-cyclopropyl-4-[3-[[4-[N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-3,4-difluoroanilino]piperidin-1-yl]methyl]phenyl]-6-methoxyphenyl]ethanone
CID 142906076
N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-cyclopropyl-5-methoxy-4-propylphenyl)-4-pyridinyl]methyl]-N-phenylpiperidin-4-amine
CID 142218021
N-[[3-(3,4-dimethoxy-5-propylphenyl)phenyl]methyl]-N-(4-ethoxyphenyl)-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 142905993
N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174152
5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol
CID 142818250
N-(4-methoxyphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174095
N,1-bis[[3-(3,4-dimethoxy-5-propylphenyl)phenyl]methyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 142906090
N-(4-methylsulfanylphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 70024438
N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)piperidin-4-amine
CID 142906198
N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-1-[[2-(3-methoxy-4-methyl-5-propylphenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 142906018
N-(4-methylsulfonylphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 20765920
N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352441

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol?
The IUPAC name of 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol (CID 142818215) is 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol.
What is the SMILES notation for 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol?
The canonical SMILES for 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol is CCCc1cc(-c2cc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4cccc(-c5cc(OC)c(OC)c(C6CC6)c5)c4)CC3)ccn2)cc(C)c1O.
What is the InChIKey of 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol?
The InChIKey is PLLIYLAUGOLOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F2N3O3/c1-5-7-34-23-36(20-29(2)44(34)51)42-22-31(14-17-48-42)28-50(38-12-13-40(46)41(47)26-38)37-15-18-49(19-16-37)27-30-8-6-9-33(21-30)35-24-39(32-10-11-32)45(53-4)43(25-35)52-3/h6,8-9,12-14,17,20-26,32,37,51H,5,7,10-11,15-16,18-19,27-28H2,1-4H3.
What are the key properties of 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol?
4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol has a molecular weight of 717.90 g/mol, XLogP of 10.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(N-[1-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]piperidin-4-yl]-3,4-difluoroanilino)methyl]-2-pyridinyl]-2-methyl-6-propylphenol is sourced from PubChem (CID 142818215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).