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

C48H50F2N2O4 — CID 142906076

IUPAC1-[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
SMILESCOc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4cccc(-c5cc(OC)c(C(C)=O)c(C6CC6)c5)c4)CC3)c2)cc(C2CC2)c1OC
InChIInChI=1S/C48H50F2N2O4/c1-30(53)47-41(33-11-12-33)23-37(25-45(47)54-2)35-9-5-7-31(21-35)28-51-19-17-39(18-20-51)52(40-15-16-43(49)44(50)27-40)29-32-8-6-10-36(22-32)38-24-42(34-13-14-34)48(56-4)46(26-38)55-3/h5-10,15-16,21-27,33-34,39H,11-14,17-20,28-29H2,1-4H3
InChIKeyYIVHAFJBJJASFD-UHFFFAOYSA-N
MW756.93 g/mol
LogP10.95
Rot. Bonds14

About 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

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 (PubChem CID 142906076) has the molecular formula C48H50F2N2O4 and a molecular weight of 756.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID142906076
Molecular FormulaC48H50F2N2O4
Molecular Weight756.93 g/mol
Exact Mass756.37
IUPAC Name1-[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
SMILESCOc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4cccc(-c5cc(OC)c(C(C)=O)c(C6CC6)c5)c4)CC3)c2)cc(C2CC2)c1OC
InChIInChI=1S/C48H50F2N2O4/c1-30(53)47-41(33-11-12-33)23-37(25-45(47)54-2)35-9-5-7-31(21-35)28-51-19-17-39(18-20-51)52(40-15-16-43(49)44(50)27-40)29-32-8-6-10-36(22-32)38-24-42(34-13-14-34)48(56-4)46(26-38)55-3/h5-10,15-16,21-27,33-34,39H,11-14,17-20,28-29H2,1-4H3
InChIKeyYIVHAFJBJJASFD-UHFFFAOYSA-N
XLogP10.95
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-(4-bromophenyl)-N,1-bis[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine
CID 18174190
N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 22558079
N,1-bis[[3-(3,4-dimethoxy-5-propylphenyl)phenyl]methyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 142906090
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
1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine
CID 142906069
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
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-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-(3-methoxyphenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;dihydrochloride
CID 18174133
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4cccc(-c5cc(OC)c(C(C)=O)c(C6CC6)c5)c4)CC3)c2)cc(C2CC2)c1OC.
What is the InChIKey of 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?
The InChIKey is YIVHAFJBJJASFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F2N2O4/c1-30(53)47-41(33-11-12-33)23-37(25-45(47)54-2)35-9-5-7-31(21-35)28-51-19-17-39(18-20-51)52(40-15-16-43(49)44(50)27-40)29-32-8-6-10-36(22-32)38-24-42(34-13-14-34)48(56-4)46(26-38)55-3/h5-10,15-16,21-27,33-34,39H,11-14,17-20,28-29H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 756.93 g/mol, XLogP of 10.95, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142906076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).