N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid

C33H35F3N2O5 — CID 69386924

IUPACN-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid
SMILESCOc1cccc(CN(C(=O)C2CNCC=C2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1.O=CO
InChIInChI=1S/C32H33F3N2O3.CH2O2/c1-39-25-6-2-4-22(18-25)20-37(24-11-12-24)32(38)27-19-36-16-15-26(27)23-9-7-21(8-10-23)5-3-17-40-31-29(34)14-13-28(33)30(31)35;2-1-3/h2,4,6-10,13-15,18,24,27,36H,3,5,11-12,16-17,19-20H2,1H3;1H,(H,2,3)
InChIKeyYTNZHEWTKASBDL-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.62
Rot. Bonds11

About N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid

N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid (PubChem CID 69386924) has the molecular formula C33H35F3N2O5 and a molecular weight of 596.65 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid
PubChem CID69386924
Molecular FormulaC33H35F3N2O5
Molecular Weight596.65 g/mol
Exact Mass596.25
IUPAC NameN-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid
SMILESCOc1cccc(CN(C(=O)C2CNCC=C2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1.O=CO
InChIInChI=1S/C32H33F3N2O3.CH2O2/c1-39-25-6-2-4-22(18-25)20-37(24-11-12-24)32(38)27-19-36-16-15-26(27)23-9-7-21(8-10-23)5-3-17-40-31-29(34)14-13-28(33)30(31)35;2-1-3/h2,4,6-10,13-15,18,24,27,36H,3,5,11-12,16-17,19-20H2,1H3;1H,(H,2,3)
InChIKeyYTNZHEWTKASBDL-UHFFFAOYSA-N
XLogP5.62
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid?
The IUPAC name of N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid (CID 69386924) is N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid.
What is the SMILES notation for N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid?
The canonical SMILES for N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid is COc1cccc(CN(C(=O)C2CNCC=C2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1.O=CO.
What is the InChIKey of N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid?
The InChIKey is YTNZHEWTKASBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O3.CH2O2/c1-39-25-6-2-4-22(18-25)20-37(24-11-12-24)32(38)27-19-36-16-15-26(27)23-9-7-21(8-10-23)5-3-17-40-31-29(34)14-13-28(33)30(31)35;2-1-3/h2,4,6-10,13-15,18,24,27,36H,3,5,11-12,16-17,19-20H2,1H3;1H,(H,2,3).
What are the key properties of N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid?
N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid has a molecular weight of 596.65 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide;formic acid is sourced from PubChem (CID 69386924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).