N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

C32H32F4N2O3 — CID 10325664

About N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 10325664) has the molecular formula C32H32F4N2O3 and a molecular weight of 568.61 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• PubChem CID: 10325664
• Molecular Formula: C32H32F4N2O3
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
• SMILES: COc1ccc(F)c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CCNC2)C2CC2)c1
• InChI: InChI=1S/C32H32F4N2O3/c1-40-24-10-11-27(33)22(17-24)19-38(23-8-9-23)32(39)26-18-37-15-14-25(26)21-6-4-20(5-7-21)3-2-16-41-31-29(35)13-12-28(34)30(31)36/h4-7,10-13,17,23,37H,2-3,8-9,14-16,18-19H2,1H3
• InChIKey: QAGNFLCUCZFIDL-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The IUPAC name of N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 10325664) is N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

What is the SMILES notation for N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is COc1ccc(F)c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)CCNC2)C2CC2)c1.

What is the InChIKey of N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

The InChIKey is QAGNFLCUCZFIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N2O3/c1-40-24-10-11-27(33)22(17-24)19-38(23-8-9-23)32(39)26-18-37-15-14-25(26)21-6-4-20(5-7-21)3-2-16-41-31-29(35)13-12-28(34)30(31)36/h4-7,10-13,17,23,37H,2-3,8-9,14-16,18-19H2,1H3.

What are the key properties of N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?

N-cyclopropyl-N-[(2-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 6.20, 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-fluoro-5-methoxyphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 10325664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).