N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C29H34F3N3O3 — CID 44526906

IUPACN-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2cccc(CNCCCc3ccccc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N3O.C2HF3O2/c1-3-21(2)17-30-27(31)26-16-25(19-29-20-26)24-13-7-11-23(15-24)18-28-14-8-12-22-9-5-4-6-10-22;3-2(4,5)1(6)7/h4-7,9-11,13,15-16,19-21,28H,3,8,12,14,17-18H2,1-2H3,(H,30,31);(H,6,7)/t21-;/m0./s1
InChIKeyYKSIONSTHUQXOH-BOXHHOBZSA-N
MW529.60 g/mol
LogP5.88
Rot. Bonds11

About N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526906) has the molecular formula C29H34F3N3O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526906
Molecular FormulaC29H34F3N3O3
Molecular Weight529.60 g/mol
Exact Mass529.26
IUPAC NameN-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2cccc(CNCCCc3ccccc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N3O.C2HF3O2/c1-3-21(2)17-30-27(31)26-16-25(19-29-20-26)24-13-7-11-23(15-24)18-28-14-8-12-22-9-5-4-6-10-22;3-2(4,5)1(6)7/h4-7,9-11,13,15-16,19-21,28H,3,8,12,14,17-18H2,1-2H3,(H,30,31);(H,6,7)/t21-;/m0./s1
InChIKeyYKSIONSTHUQXOH-BOXHHOBZSA-N
XLogP5.88
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.88
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-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526906) is N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](C)CNC(=O)c1cncc(-c2cccc(CNCCCc3ccccc3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YKSIONSTHUQXOH-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H33N3O.C2HF3O2/c1-3-21(2)17-30-27(31)26-16-25(19-29-20-26)24-13-7-11-23(15-24)18-28-14-8-12-22-9-5-4-6-10-22;3-2(4,5)1(6)7/h4-7,9-11,13,15-16,19-21,28H,3,8,12,14,17-18H2,1-2H3,(H,30,31);(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.60 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methylbutyl]-5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).