cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

C35H34F6N2O6 — CID 87915737

IUPACcyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOc1ccc(OC(CNC(=O)C(F)(F)F)N2CCC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)OC3CC3)C2)cc1
InChIInChI=1S/C35H34F6N2O6/c1-46-23-8-10-24(11-9-23)48-30(19-42-34(45)35(39,40)41)43-17-16-26(27(20-43)33(44)49-25-12-13-25)22-6-4-21(5-7-22)3-2-18-47-32-29(37)15-14-28(36)31(32)38/h4-11,14-15,25,30H,2-3,12-13,16-20H2,1H3,(H,42,45)
InChIKeyDWEKPCHRIDWQRU-UHFFFAOYSA-N
MW692.65 g/mol
LogP6.37
Rot. Bonds14

About cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 87915737) has the molecular formula C35H34F6N2O6 and a molecular weight of 692.65 g/mol. Its IUPAC name is cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namecyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID87915737
Molecular FormulaC35H34F6N2O6
Molecular Weight692.65 g/mol
Exact Mass692.23
IUPAC Namecyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOc1ccc(OC(CNC(=O)C(F)(F)F)N2CCC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)OC3CC3)C2)cc1
InChIInChI=1S/C35H34F6N2O6/c1-46-23-8-10-24(11-9-23)48-30(19-42-34(45)35(39,40)41)43-17-16-26(27(20-43)33(44)49-25-12-13-25)22-6-4-21(5-7-22)3-2-18-47-32-29(37)15-14-28(36)31(32)38/h4-11,14-15,25,30H,2-3,12-13,16-20H2,1H3,(H,42,45)
InChIKeyDWEKPCHRIDWQRU-UHFFFAOYSA-N
XLogP6.37
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.65
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (CID 87915737) is cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is COc1ccc(OC(CNC(=O)C(F)(F)F)N2CCC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)OC3CC3)C2)cc1.
What is the InChIKey of cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is DWEKPCHRIDWQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6N2O6/c1-46-23-8-10-24(11-9-23)48-30(19-42-34(45)35(39,40)41)43-17-16-26(27(20-43)33(44)49-25-12-13-25)22-6-4-21(5-7-22)3-2-18-47-32-29(37)15-14-28(36)31(32)38/h4-11,14-15,25,30H,2-3,12-13,16-20H2,1H3,(H,42,45).
What are the key properties of cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 692.65 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 1-[1-(4-methoxyphenoxy)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 87915737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).