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

C29H34F3N3O3 — CID 44526952

IUPACN-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2ccc(CNCCCc3ccccc3)cc2)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)24-13-11-23(12-14-24)18-28-15-7-10-22-8-5-4-6-9-22;3-2(4,5)1(6)7/h4-6,8-9,11-14,16,19-21,28H,3,7,10,15,17-18H2,1-2H3,(H,30,31);(H,6,7)/t21-;/m0./s1
InChIKeyBVPGSBJJAKYJAH-BOXHHOBZSA-N
MW529.60 g/mol
LogP5.88
Rot. Bonds11

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

N-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526952) has the molecular formula C29H34F3N3O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526952
Molecular FormulaC29H34F3N3O3
Molecular Weight529.60 g/mol
Exact Mass529.26
IUPAC NameN-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2ccc(CNCCCc3ccccc3)cc2)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)24-13-11-23(12-14-24)18-28-15-7-10-22-8-5-4-6-9-22;3-2(4,5)1(6)7/h4-6,8-9,11-14,16,19-21,28H,3,7,10,15,17-18H2,1-2H3,(H,30,31);(H,6,7)/t21-;/m0./s1
InChIKeyBVPGSBJJAKYJAH-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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Related Compounds

N-(3,3-diphenylpropyl)pyridine-3-carboxamide
CID 3530525
N-[3,3-Bis-(4-fluorophenyl)-propyl]-nicotinamide
CID 11976535
Nicofetamide
CID 3033975
N-(4,4-Diphenyl-butyl)-nicotinamide
CID 44475209
N-[4-(N-[2-[2,4-bis(trifluoromethyl)phenyl]acetyl]anilino)but-2-ynyl]pyridine-3-carboxamide
CID 168271607
N-(4-{[(2-phenylethyl)amino]carbonyl}phenyl)nicotinamide
CID 847915
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174
4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}-N-(4-pyridinylmethyl)benzenecarboxamide
CID 1486035
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-o-tolylnicotinamide
CID 9846662
3-[3-(2-Benzoylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10500482
N-benzyl-4-(4-pyridinyl)benzamide
CID 11196984
Biphenyl-4-carboxylic acid (4-pyridin-3-yl-butyl)-amide
CID 14570074

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526952) is N-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](C)CNC(=O)c1cncc(-c2ccc(CNCCCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BVPGSBJJAKYJAH-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)24-13-11-23(12-14-24)18-28-15-7-10-22-8-5-4-6-9-22;3-2(4,5)1(6)7/h4-6,8-9,11-14,16,19-21,28H,3,7,10,15,17-18H2,1-2H3,(H,30,31);(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(2S)-2-methylbutyl]-5-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-2-methylbutyl]-5-[4-[(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-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).