N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C28H32F3N3O3 — CID 44526964

IUPACN-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)c1ccnc(-c2ccc(CNCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O.C2HF3O2/c1-20(2)18-29-26(30)24-14-16-28-25(17-24)23-12-10-22(11-13-23)19-27-15-6-9-21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-5,7-8,10-14,16-17,20,27H,6,9,15,18-19H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyWYCQQNSKTJRWPG-UHFFFAOYSA-N
MW515.58 g/mol
LogP5.49
Rot. Bonds10

About N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526964) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526964
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC NameN-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CNC(=O)c1ccnc(-c2ccc(CNCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O.C2HF3O2/c1-20(2)18-29-26(30)24-14-16-28-25(17-24)23-12-10-22(11-13-23)19-27-15-6-9-21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-5,7-8,10-14,16-17,20,27H,6,9,15,18-19H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyWYCQQNSKTJRWPG-UHFFFAOYSA-N
XLogP5.49
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44526964) is N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)c1ccnc(-c2ccc(CNCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WYCQQNSKTJRWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O.C2HF3O2/c1-20(2)18-29-26(30)24-14-16-28-25(17-24)23-12-10-22(11-13-23)19-27-15-6-9-21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-5,7-8,10-14,16-17,20,27H,6,9,15,18-19H2,1-2H3,(H,29,30);(H,6,7).
What are the key properties of N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.58 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).