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

C32H33F3N2O3 — CID 11432824

IUPACN-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide
SMILESCOc1ccccc1CN(C(=O)C1CNCC=C1c1ccc(CCCOc2c(F)ccc(F)c2F)cc1)C1CC1
InChIInChI=1S/C32H33F3N2O3/c1-39-29-7-3-2-6-23(29)20-37(24-12-13-24)32(38)26-19-36-17-16-25(26)22-10-8-21(9-11-22)5-4-18-40-31-28(34)15-14-27(33)30(31)35/h2-3,6-11,14-16,24,26,36H,4-5,12-13,17-20H2,1H3
InChIKeyDSOMRVWXRYDNJM-UHFFFAOYSA-N
MW550.62 g/mol
LogP5.92
Rot. Bonds11

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

N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide (PubChem CID 11432824) has the molecular formula C32H33F3N2O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide
PubChem CID11432824
Molecular FormulaC32H33F3N2O3
Molecular Weight550.62 g/mol
Exact Mass550.24
IUPAC NameN-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide
SMILESCOc1ccccc1CN(C(=O)C1CNCC=C1c1ccc(CCCOc2c(F)ccc(F)c2F)cc1)C1CC1
InChIInChI=1S/C32H33F3N2O3/c1-39-29-7-3-2-6-23(29)20-37(24-12-13-24)32(38)26-19-36-17-16-25(26)22-10-8-21(9-11-22)5-4-18-40-31-28(34)15-14-27(33)30(31)35/h2-3,6-11,14-16,24,26,36H,4-5,12-13,17-20H2,1H3
InChIKeyDSOMRVWXRYDNJM-UHFFFAOYSA-N
XLogP5.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide (CID 11432824) is N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide is COc1ccccc1CN(C(=O)C1CNCC=C1c1ccc(CCCOc2c(F)ccc(F)c2F)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide?
The InChIKey is DSOMRVWXRYDNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O3/c1-39-29-7-3-2-6-23(29)20-37(24-12-13-24)32(38)26-19-36-17-16-25(26)22-10-8-21(9-11-22)5-4-18-40-31-28(34)15-14-27(33)30(31)35/h2-3,6-11,14-16,24,26,36H,4-5,12-13,17-20H2,1H3.
What are the key properties of N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide?
N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-3-carboxamide is sourced from PubChem (CID 11432824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).