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

C28H32F3N3O3 — CID 44526934

IUPACN-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(NCc1ccc(-c2cncc(C(=O)NCC(C)C)c2)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O.C2HF3O2/c1-4-25(22-8-6-5-7-9-22)28-16-20-10-12-21(13-11-20)23-14-24(18-27-17-23)26(30)29-15-19(2)3;3-2(4,5)1(6)7/h5-14,17-19,25,28H,4,15-16H2,1-3H3,(H,29,30);(H,6,7)
InChIKeyXZDSZLZWLVAKCN-UHFFFAOYSA-N
MW515.58 g/mol
LogP6.01
Rot. Bonds9

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

N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526934) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526934
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC NameN-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(NCc1ccc(-c2cncc(C(=O)NCC(C)C)c2)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N3O.C2HF3O2/c1-4-25(22-8-6-5-7-9-22)28-16-20-10-12-21(13-11-20)23-14-24(18-27-17-23)26(30)29-15-19(2)3;3-2(4,5)1(6)7/h5-14,17-19,25,28H,4,15-16H2,1-3H3,(H,29,30);(H,6,7)
InChIKeyXZDSZLZWLVAKCN-UHFFFAOYSA-N
XLogP6.01
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526934) is N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCC(NCc1ccc(-c2cncc(C(=O)NCC(C)C)c2)cc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XZDSZLZWLVAKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O.C2HF3O2/c1-4-25(22-8-6-5-7-9-22)28-16-20-10-12-21(13-11-20)23-14-24(18-27-17-23)26(30)29-15-19(2)3;3-2(4,5)1(6)7/h5-14,17-19,25,28H,4,15-16H2,1-3H3,(H,29,30);(H,6,7).
What are the key properties of N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.58 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-5-[4-[(1-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).