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

C27H30F3N3O3 — CID 44526956

IUPAC5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1cncc(-c2ccc(CNCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O.C2HF3O2/c1-2-14-28-25(29)24-16-23(18-27-19-24)22-12-10-21(11-13-22)17-26-15-6-9-20-7-4-3-5-8-20;3-2(4,5)1(6)7/h3-5,7-8,10-13,16,18-19,26H,2,6,9,14-15,17H2,1H3,(H,28,29);(H,6,7)
InChIKeyCHCXJAZVHXCPOY-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.24
Rot. Bonds10

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

5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526956) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526956
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1cncc(-c2ccc(CNCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O.C2HF3O2/c1-2-14-28-25(29)24-16-23(18-27-19-24)22-12-10-21(11-13-22)17-26-15-6-9-20-7-4-3-5-8-20;3-2(4,5)1(6)7/h3-5,7-8,10-13,16,18-19,26H,2,6,9,14-15,17H2,1H3,(H,28,29);(H,6,7)
InChIKeyCHCXJAZVHXCPOY-UHFFFAOYSA-N
XLogP5.24
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.24
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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Related Compounds

5-[4-[(cyclopentylamino)methyl]phenyl]-N-[(2S)-2-methylbutyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526924
N-butyl-5-(4-methylphenyl)pyridine-3-carboxamide
CID 53020757
N-benzyl-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53020816
5-(2-fluorophenyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 46033116
5-N-[3-(dimethylamino)propyl]-3-N-(3-phenylpropyl)pyridine-3,5-dicarboxamide
CID 109104300
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-5-methylpyridine-3-carboxamide
CID 138674657
3-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 47231705
3-(3-phenylpropylamino)-N-propylbenzamide
CID 78885469
5-[(4-methylphenyl)methylamino]-N-propylpyridine-3-carboxamide
CID 109222786
N-benzyl-5-(3-fluorophenyl)pyridine-3-carboxamide
CID 42845762
5-(3,4-dimethoxyphenyl)-N-propylpyridine-3-carboxamide
CID 42845920
5-(2-fluoroanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109239035

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526956) is 5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCCNC(=O)c1cncc(-c2ccc(CNCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CHCXJAZVHXCPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.C2HF3O2/c1-2-14-28-25(29)24-16-23(18-27-19-24)22-12-10-21(11-13-22)17-26-15-6-9-20-7-4-3-5-8-20;3-2(4,5)1(6)7/h3-5,7-8,10-13,16,18-19,26H,2,6,9,14-15,17H2,1H3,(H,28,29);(H,6,7).
What are the key properties of 5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.55 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-phenylpropylamino)methyl]phenyl]-N-propylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).