5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C27H30F3N3O3 — CID 44526936

IUPAC5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1cncc(-c2ccc(CNC(CC)c3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O.C2HF3O2/c1-3-14-27-25(29)23-15-22(17-26-18-23)20-12-10-19(11-13-20)16-28-24(4-2)21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-13,15,17-18,24,28H,3-4,14,16H2,1-2H3,(H,27,29);(H,6,7)
InChIKeyKFWJOYFQKDQYSQ-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.76
Rot. Bonds9

About 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526936) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526936
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1cncc(-c2ccc(CNC(CC)c3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O.C2HF3O2/c1-3-14-27-25(29)23-15-22(17-26-18-23)20-12-10-19(11-13-20)16-28-24(4-2)21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-13,15,17-18,24,28H,3-4,14,16H2,1-2H3,(H,27,29);(H,6,7)
InChIKeyKFWJOYFQKDQYSQ-UHFFFAOYSA-N
XLogP5.76
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526936) is 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCCNC(=O)c1cncc(-c2ccc(CNC(CC)c3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KFWJOYFQKDQYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.C2HF3O2/c1-3-14-27-25(29)23-15-22(17-26-18-23)20-12-10-19(11-13-20)16-28-24(4-2)21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-13,15,17-18,24,28H,3-4,14,16H2,1-2H3,(H,27,29);(H,6,7).
What are the key properties of 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.55 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).