3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid

C29H29Cl2F3N4O4 — CID 44525570

IUPAC3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCN1CCC(NC(=O)c2ccc(-c3cccnc3)cc2)CC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28Cl2N4O2.C2HF3O2/c28-24-9-8-21(17-25(24)29)26(34)31-13-2-14-33-15-10-23(11-16-33)32-27(35)20-6-4-19(5-7-20)22-3-1-12-30-18-22;3-2(4,5)1(6)7/h1,3-9,12,17-18,23H,2,10-11,13-16H2,(H,31,34)(H,32,35);(H,6,7)
InChIKeyPVIHQGYNNQWFIR-UHFFFAOYSA-N
MW625.48 g/mol
LogP5.70
Rot. Bonds8

About 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid

3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44525570) has the molecular formula C29H29Cl2F3N4O4 and a molecular weight of 625.48 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44525570
Molecular FormulaC29H29Cl2F3N4O4
Molecular Weight625.48 g/mol
Exact Mass624.15
IUPAC Name3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCN1CCC(NC(=O)c2ccc(-c3cccnc3)cc2)CC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28Cl2N4O2.C2HF3O2/c28-24-9-8-21(17-25(24)29)26(34)31-13-2-14-33-15-10-23(11-16-33)32-27(35)20-6-4-19(5-7-20)22-3-1-12-30-18-22;3-2(4,5)1(6)7/h1,3-9,12,17-18,23H,2,10-11,13-16H2,(H,31,34)(H,32,35);(H,6,7)
InChIKeyPVIHQGYNNQWFIR-UHFFFAOYSA-N
XLogP5.70
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.48
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (CID 44525570) is 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NCCCN1CCC(NC(=O)c2ccc(-c3cccnc3)cc2)CC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PVIHQGYNNQWFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2.C2HF3O2/c28-24-9-8-21(17-25(24)29)26(34)31-13-2-14-33-15-10-23(11-16-33)32-27(35)20-6-4-19(5-7-20)22-3-1-12-30-18-22;3-2(4,5)1(6)7/h1,3-9,12,17-18,23H,2,10-11,13-16H2,(H,31,34)(H,32,35);(H,6,7).
What are the key properties of 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 625.48 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[4-[(4-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).