N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C42H45F2N3O6 — CID 18174148

IUPACN-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C42H45F2N3O6/c1-48-37-20-30(21-38(49-2)41(37)52-5)29-9-7-8-27(18-29)26-47(33-10-11-34(43)35(44)24-33)32-13-16-46(17-14-32)25-28-12-15-45-36(19-28)31-22-39(50-3)42(53-6)40(23-31)51-4/h7-12,15,18-24,32H,13-14,16-17,25-26H2,1-6H3
InChIKeyVXSPSEPWBRKHMI-UHFFFAOYSA-N
MW725.83 g/mol
LogP8.42
Rot. Bonds14

About N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174148) has the molecular formula C42H45F2N3O6 and a molecular weight of 725.83 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID18174148
Molecular FormulaC42H45F2N3O6
Molecular Weight725.83 g/mol
Exact Mass725.33
IUPAC NameN-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C42H45F2N3O6/c1-48-37-20-30(21-38(49-2)41(37)52-5)29-9-7-8-27(18-29)26-47(33-10-11-34(43)35(44)24-33)32-13-16-46(17-14-32)25-28-12-15-45-36(19-28)31-22-39(50-3)42(53-6)40(23-31)51-4/h7-12,15,18-24,32H,13-14,16-17,25-26H2,1-6H3
InChIKeyVXSPSEPWBRKHMI-UHFFFAOYSA-N
XLogP8.42
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.83
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 18174148) is N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cccc(CN(c3ccc(F)c(F)c3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.
What is the InChIKey of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is VXSPSEPWBRKHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N3O6/c1-48-37-20-30(21-38(49-2)41(37)52-5)29-9-7-8-27(18-29)26-47(33-10-11-34(43)35(44)24-33)32-13-16-46(17-14-32)25-28-12-15-45-36(19-28)31-22-39(50-3)42(53-6)40(23-31)51-4/h7-12,15,18-24,32H,13-14,16-17,25-26H2,1-6H3.
What are the key properties of N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 725.83 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).