N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide

C28H31ClFN7O2 — CID 58865518

IUPACN-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
SMILESO=C(CC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H31ClFN7O2/c29-22-17-21(11-12-23(22)30)31-25(39)18-24(38)19-7-9-20(10-8-19)32-26-33-27(36-13-3-1-4-14-36)35-28(34-26)37-15-5-2-6-16-37/h7-12,17H,1-6,13-16,18H2,(H,31,39)(H,32,33,34,35)
InChIKeyZHUYYMOJYXJOHA-UHFFFAOYSA-N
MW552.05 g/mol
LogP5.60
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide

N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide (PubChem CID 58865518) has the molecular formula C28H31ClFN7O2 and a molecular weight of 552.05 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
PubChem CID58865518
Molecular FormulaC28H31ClFN7O2
Molecular Weight552.05 g/mol
Exact Mass551.22
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
SMILESO=C(CC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H31ClFN7O2/c29-22-17-21(11-12-23(22)30)31-25(39)18-24(38)19-7-9-20(10-8-19)32-26-33-27(36-13-3-1-4-14-36)35-28(34-26)37-15-5-2-6-16-37/h7-12,17H,1-6,13-16,18H2,(H,31,39)(H,32,33,34,35)
InChIKeyZHUYYMOJYXJOHA-UHFFFAOYSA-N
XLogP5.60
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide (CID 58865518) is N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide is O=C(CC(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
The InChIKey is ZHUYYMOJYXJOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O2/c29-22-17-21(11-12-23(22)30)31-25(39)18-24(38)19-7-9-20(10-8-19)32-26-33-27(36-13-3-1-4-14-36)35-28(34-26)37-15-5-2-6-16-37/h7-12,17H,1-6,13-16,18H2,(H,31,39)(H,32,33,34,35).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide has a molecular weight of 552.05 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide is sourced from PubChem (CID 58865518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).