N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide

C32H32ClF3N2O2 — CID 10437970

IUPACN-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESO=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CCNC1)N(CCc1ccccc1Cl)C1CC1
InChIInChI=1S/C32H32ClF3N2O2/c33-27-6-2-1-5-23(27)16-18-38(24-11-12-24)32(39)26-20-37-17-15-25(26)22-9-7-21(8-10-22)4-3-19-40-31-29(35)14-13-28(34)30(31)36/h1-2,5-10,13-14,24,37H,3-4,11-12,15-20H2
InChIKeyDOXUDNPSZOLHMI-UHFFFAOYSA-N
MW569.07 g/mol
LogP6.75
Rot. Bonds11

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

N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (PubChem CID 10437970) has the molecular formula C32H32ClF3N2O2 and a molecular weight of 569.07 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
PubChem CID10437970
Molecular FormulaC32H32ClF3N2O2
Molecular Weight569.07 g/mol
Exact Mass568.21
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
SMILESO=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CCNC1)N(CCc1ccccc1Cl)C1CC1
InChIInChI=1S/C32H32ClF3N2O2/c33-27-6-2-1-5-23(27)16-18-38(24-11-12-24)32(39)26-20-37-17-15-25(26)22-9-7-21(8-10-22)4-3-19-40-31-29(35)14-13-28(34)30(31)36/h1-2,5-10,13-14,24,37H,3-4,11-12,15-20H2
InChIKeyDOXUDNPSZOLHMI-UHFFFAOYSA-N
XLogP6.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.07
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide (CID 10437970) is N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CCNC1)N(CCc1ccccc1Cl)C1CC1.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?
The InChIKey is DOXUDNPSZOLHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N2O2/c33-27-6-2-1-5-23(27)16-18-38(24-11-12-24)32(39)26-20-37-17-15-25(26)22-9-7-21(8-10-22)4-3-19-40-31-29(35)14-13-28(34)30(31)36/h1-2,5-10,13-14,24,37H,3-4,11-12,15-20H2.
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide?
N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide has a molecular weight of 569.07 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide is sourced from PubChem (CID 10437970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).