N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid

C34H34F6N2O4 — CID 87915735

IUPACN-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CCNC1)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33F3N2O2.C2HF3O2/c1-21-5-2-3-7-24(21)20-37(25-12-13-25)32(38)27-19-36-17-16-26(27)23-10-8-22(9-11-23)6-4-18-39-31-29(34)15-14-28(33)30(31)35;3-2(4,5)1(6)7/h2-3,5,7-11,14-15,25,36H,4,6,12-13,16-20H2,1H3;(H,6,7)
InChIKeyGKWASWXFOPDLLA-UHFFFAOYSA-N
MW648.64 g/mol
LogP7.00
Rot. Bonds10

About N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87915735) has the molecular formula C34H34F6N2O4 and a molecular weight of 648.64 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87915735
Molecular FormulaC34H34F6N2O4
Molecular Weight648.64 g/mol
Exact Mass648.24
IUPAC NameN-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CCNC1)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H33F3N2O2.C2HF3O2/c1-21-5-2-3-7-24(21)20-37(25-12-13-25)32(38)27-19-36-17-16-26(27)23-10-8-22(9-11-23)6-4-18-39-31-29(34)15-14-28(33)30(31)35;3-2(4,5)1(6)7/h2-3,5,7-11,14-15,25,36H,4,6,12-13,16-20H2,1H3;(H,6,7)
InChIKeyGKWASWXFOPDLLA-UHFFFAOYSA-N
XLogP7.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 57.00
H-Bond Donors ≤ 52
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-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 87915735) is N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CCNC1)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GKWASWXFOPDLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O2.C2HF3O2/c1-21-5-2-3-7-24(21)20-37(25-12-13-25)32(38)27-19-36-17-16-26(27)23-10-8-22(9-11-23)6-4-18-39-31-29(34)15-14-28(33)30(31)35;3-2(4,5)1(6)7/h2-3,5,7-11,14-15,25,36H,4,6,12-13,16-20H2,1H3;(H,6,7).
What are the key properties of N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 648.64 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2-methylphenyl)methyl]-4-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87915735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).