N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine

C43H49F3N4O5 — CID 142818330

IUPACN-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCOc1cc(-c2cc(CN(c3ccc(C(F)(F)F)cc3)C3CCN(CC4=CC(c5cc(OC)c(OC)c(OC)c5)=NCC4C)CC3)ccn2)cc(C)c1OC
InChIInChI=1S/C43H49F3N4O5/c1-27-18-30(21-38(51-3)41(27)54-6)36-19-29(12-15-47-36)25-50(34-10-8-33(9-11-34)43(44,45)46)35-13-16-49(17-14-35)26-32-20-37(48-24-28(32)2)31-22-39(52-4)42(55-7)40(23-31)53-5/h8-12,15,18-23,28,35H,13-14,16-17,24-26H2,1-7H3
InChIKeyLCMGYIAEGACIPQ-UHFFFAOYSA-N
MW758.88 g/mol
LogP8.66
Rot. Bonds13

About N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine

N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 142818330) has the molecular formula C43H49F3N4O5 and a molecular weight of 758.88 g/mol. Its IUPAC name is N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID142818330
Molecular FormulaC43H49F3N4O5
Molecular Weight758.88 g/mol
Exact Mass758.37
IUPAC NameN-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCOc1cc(-c2cc(CN(c3ccc(C(F)(F)F)cc3)C3CCN(CC4=CC(c5cc(OC)c(OC)c(OC)c5)=NCC4C)CC3)ccn2)cc(C)c1OC
InChIInChI=1S/C43H49F3N4O5/c1-27-18-30(21-38(51-3)41(27)54-6)36-19-29(12-15-47-36)25-50(34-10-8-33(9-11-34)43(44,45)46)35-13-16-49(17-14-35)26-32-20-37(48-24-28(32)2)31-22-39(52-4)42(55-7)40(23-31)53-5/h8-12,15,18-23,28,35H,13-14,16-17,24-26H2,1-7H3
InChIKeyLCMGYIAEGACIPQ-UHFFFAOYSA-N
XLogP8.66
TPSA77.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine (CID 142818330) is N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine is COc1cc(-c2cc(CN(c3ccc(C(F)(F)F)cc3)C3CCN(CC4=CC(c5cc(OC)c(OC)c(OC)c5)=NCC4C)CC3)ccn2)cc(C)c1OC.
What is the InChIKey of N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is LCMGYIAEGACIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F3N4O5/c1-27-18-30(21-38(51-3)41(27)54-6)36-19-29(12-15-47-36)25-50(34-10-8-33(9-11-34)43(44,45)46)35-13-16-49(17-14-35)26-32-20-37(48-24-28(32)2)31-22-39(52-4)42(55-7)40(23-31)53-5/h8-12,15,18-23,28,35H,13-14,16-17,24-26H2,1-7H3.
What are the key properties of N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 758.88 g/mol, XLogP of 8.66, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 142818330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).