N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine

C22H27F3IN3O3 — CID 24854731

IUPACN-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)cc(OCOC)c1I
InChIInChI=1S/C22H27F3IN3O3/c1-3-31-18-10-15(11-19(21(18)26)32-14-30-2)13-29-8-6-17(7-9-29)28-20-5-4-16(12-27-20)22(23,24)25/h4-5,10-12,17H,3,6-9,13-14H2,1-2H3,(H,27,28)
InChIKeyNZVJAIYUTCSIRH-UHFFFAOYSA-N
MW565.37 g/mol
LogP5.16
Rot. Bonds9

About N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine

N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 24854731) has the molecular formula C22H27F3IN3O3 and a molecular weight of 565.37 g/mol. Its IUPAC name is N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID24854731
Molecular FormulaC22H27F3IN3O3
Molecular Weight565.37 g/mol
Exact Mass565.10
IUPAC NameN-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)cc(OCOC)c1I
InChIInChI=1S/C22H27F3IN3O3/c1-3-31-18-10-15(11-19(21(18)26)32-14-30-2)13-29-8-6-17(7-9-29)28-20-5-4-16(12-27-20)22(23,24)25/h4-5,10-12,17H,3,6-9,13-14H2,1-2H3,(H,27,28)
InChIKeyNZVJAIYUTCSIRH-UHFFFAOYSA-N
XLogP5.16
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.37
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 24855588
2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286723
N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68787117
N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine;5-ethyl-N-piperidin-4-ylpyrimidin-2-amine
CID 68966100
5-bromo-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyridin-2-amine
CID 24855078
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-methylsulfonylpyridin-2-amine
CID 67400612
6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 24855392
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67401247
methyl 6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 24855171
3-[[6-[[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]-3-pyridinyl]oxy]propan-1-ol
CID 67401138
N-(4-ethylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine
CID 63540704

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 24854731) is N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine is CCOc1cc(CN2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)cc(OCOC)c1I.
What is the InChIKey of N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NZVJAIYUTCSIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3IN3O3/c1-3-31-18-10-15(11-19(21(18)26)32-14-30-2)13-29-8-6-17(7-9-29)28-20-5-4-16(12-27-20)22(23,24)25/h4-5,10-12,17H,3,6-9,13-14H2,1-2H3,(H,27,28).
What are the key properties of N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine?
N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 565.37 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 24854731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).