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

C28H31ClFN7O2 — CID 58865283

IUPACN-(4-chloro-2-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(Cl)cc1F
InChIInChI=1S/C28H31ClFN7O2/c29-20-9-12-23(22(30)17-20)32-25(39)18-24(38)19-7-10-21(11-8-19)31-26-33-27(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,32,39)(H,31,33,34,35)
InChIKeyKHHJXSYEZHAKCK-UHFFFAOYSA-N
MW552.05 g/mol
LogP5.60
Rot. Bonds8

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

N-(4-chloro-2-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide (PubChem CID 58865283) has the molecular formula C28H31ClFN7O2 and a molecular weight of 552.05 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
PubChem CID58865283
Molecular FormulaC28H31ClFN7O2
Molecular Weight552.05 g/mol
Exact Mass551.22
IUPAC NameN-(4-chloro-2-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(Cl)cc1F
InChIInChI=1S/C28H31ClFN7O2/c29-20-9-12-23(22(30)17-20)32-25(39)18-24(38)19-7-10-21(11-8-19)31-26-33-27(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,32,39)(H,31,33,34,35)
InChIKeyKHHJXSYEZHAKCK-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-(4-chloro-2-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide (CID 58865283) is N-(4-chloro-2-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-(4-chloro-2-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
The canonical SMILES for N-(4-chloro-2-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(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
The InChIKey is KHHJXSYEZHAKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O2/c29-20-9-12-23(22(30)17-20)32-25(39)18-24(38)19-7-10-21(11-8-19)31-26-33-27(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,32,39)(H,31,33,34,35).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide?
N-(4-chloro-2-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-(4-chloro-2-fluorophenyl)-3-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide is sourced from PubChem (CID 58865283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).