6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one

C25H20ClF4N3O2 — CID 149102096

IUPAC6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one
SMILESO=C(CCc1ccc(Cl)c(-c2nc(-c3ccc(F)c(C4CC4)c3)nc(=O)[nH]2)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H20ClF4N3O2/c26-18-6-1-13(2-8-20(34)24(9-10-24)25(28,29)30)11-17(18)22-31-21(32-23(35)33-22)15-5-7-19(27)16(12-15)14-3-4-14/h1,5-7,11-12,14H,2-4,8-10H2,(H,31,32,33,35)
InChIKeyQUVHLOXUDKWMQJ-UHFFFAOYSA-N
MW505.90 g/mol
LogP6.01
Rot. Bonds7

About 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one

6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one (PubChem CID 149102096) has the molecular formula C25H20ClF4N3O2 and a molecular weight of 505.90 g/mol. Its IUPAC name is 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one
PubChem CID149102096
Molecular FormulaC25H20ClF4N3O2
Molecular Weight505.90 g/mol
Exact Mass505.12
IUPAC Name6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one
SMILESO=C(CCc1ccc(Cl)c(-c2nc(-c3ccc(F)c(C4CC4)c3)nc(=O)[nH]2)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C25H20ClF4N3O2/c26-18-6-1-13(2-8-20(34)24(9-10-24)25(28,29)30)11-17(18)22-31-21(32-23(35)33-22)15-5-7-19(27)16(12-15)14-3-4-14/h1,5-7,11-12,14H,2-4,8-10H2,(H,31,32,33,35)
InChIKeyQUVHLOXUDKWMQJ-UHFFFAOYSA-N
XLogP6.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.90
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one (CID 149102096) is 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one is O=C(CCc1ccc(Cl)c(-c2nc(-c3ccc(F)c(C4CC4)c3)nc(=O)[nH]2)c1)C1(C(F)(F)F)CC1.
What is the InChIKey of 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is QUVHLOXUDKWMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N3O2/c26-18-6-1-13(2-8-20(34)24(9-10-24)25(28,29)30)11-17(18)22-31-21(32-23(35)33-22)15-5-7-19(27)16(12-15)14-3-4-14/h1,5-7,11-12,14H,2-4,8-10H2,(H,31,32,33,35).
What are the key properties of 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 505.90 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopropyl]propyl]phenyl]-4-(3-cyclopropyl-4-fluorophenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 149102096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).