N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C30H35F3N4O4 — CID 44526950

IUPACN-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCOCC1)c1ccc(-c2ccc(CNCCCc3ccccc3)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O2.C2HF3O2/c33-28(30-15-16-32-17-19-34-20-18-32)26-12-13-27(31-22-26)25-10-8-24(9-11-25)21-29-14-4-7-23-5-2-1-3-6-23;3-2(4,5)1(6)7/h1-3,5-6,8-13,22,29H,4,7,14-21H2,(H,30,33);(H,6,7)
InChIKeyMPDXMEGBRYXFEN-UHFFFAOYSA-N
MW572.63 g/mol
LogP4.17
Rot. Bonds11

About N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526950) has the molecular formula C30H35F3N4O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526950
Molecular FormulaC30H35F3N4O4
Molecular Weight572.63 g/mol
Exact Mass572.26
IUPAC NameN-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCOCC1)c1ccc(-c2ccc(CNCCCc3ccccc3)cc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O2.C2HF3O2/c33-28(30-15-16-32-17-19-34-20-18-32)26-12-13-27(31-22-26)25-10-8-24(9-11-25)21-29-14-4-7-23-5-2-1-3-6-23;3-2(4,5)1(6)7/h1-3,5-6,8-13,22,29H,4,7,14-21H2,(H,30,33);(H,6,7)
InChIKeyMPDXMEGBRYXFEN-UHFFFAOYSA-N
XLogP4.17
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526950) is N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCOCC1)c1ccc(-c2ccc(CNCCCc3ccccc3)cc2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MPDXMEGBRYXFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2.C2HF3O2/c33-28(30-15-16-32-17-19-34-20-18-32)26-12-13-27(31-22-26)25-10-8-24(9-11-25)21-29-14-4-7-23-5-2-1-3-6-23;3-2(4,5)1(6)7/h1-3,5-6,8-13,22,29H,4,7,14-21H2,(H,30,33);(H,6,7).
What are the key properties of N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.63 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-6-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).