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

C43H46F3N3O7 — CID 18174097

IUPACN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cncc(CN3CCC(N(Cc4cccc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C43H46F3N3O7/c1-50-37-20-31(21-38(51-2)41(37)54-5)30-9-7-8-28(18-30)27-49(34-10-12-36(13-11-34)56-43(44,45)46)35-14-16-48(17-15-35)26-29-19-33(25-47-24-29)32-22-39(52-3)42(55-6)40(23-32)53-4/h7-13,18-25,35H,14-17,26-27H2,1-6H3
InChIKeyVVHTWVOUZWHRNI-UHFFFAOYSA-N
MW773.85 g/mol
LogP9.04
Rot. Bonds15

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

N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174097) has the molecular formula C43H46F3N3O7 and a molecular weight of 773.85 g/mol. Its IUPAC name is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
PubChem CID18174097
Molecular FormulaC43H46F3N3O7
Molecular Weight773.85 g/mol
Exact Mass773.33
IUPAC NameN-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cncc(CN3CCC(N(Cc4cccc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C43H46F3N3O7/c1-50-37-20-31(21-38(51-2)41(37)54-5)30-9-7-8-28(18-30)27-49(34-10-12-36(13-11-34)56-43(44,45)46)35-14-16-48(17-15-35)26-29-19-33(25-47-24-29)32-22-39(52-3)42(55-6)40(23-32)53-4/h7-13,18-25,35H,14-17,26-27H2,1-6H3
InChIKeyVVHTWVOUZWHRNI-UHFFFAOYSA-N
XLogP9.04
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.85
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 18174097) is N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cncc(CN3CCC(N(Cc4cccc(-c5cc(OC)c(OC)c(OC)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(OC)c1OC.
What is the InChIKey of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is VVHTWVOUZWHRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F3N3O7/c1-50-37-20-31(21-38(51-2)41(37)54-5)30-9-7-8-28(18-30)27-49(34-10-12-36(13-11-34)56-43(44,45)46)35-14-16-48(17-15-35)26-29-19-33(25-47-24-29)32-22-39(52-3)42(55-6)40(23-32)53-4/h7-13,18-25,35H,14-17,26-27H2,1-6H3.
What are the key properties of N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?
N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 773.85 g/mol, XLogP of 9.04, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethoxy)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).