6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one

C28H30ClF3N4O3 — CID 160964661

IUPAC6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
SMILESCCC[C@H](C)Oc1ccc(-c2nc(-c3cc(CCC(=O)C4(C(F)(F)F)CCCC4)ccc3Cl)[nH]c(=O)n2)cn1
InChIInChI=1S/C28H30ClF3N4O3/c1-3-6-17(2)39-23-12-9-19(16-33-23)24-34-25(36-26(38)35-24)20-15-18(7-10-21(20)29)8-11-22(37)27(28(30,31)32)13-4-5-14-27/h7,9-10,12,15-17H,3-6,8,11,13-14H2,1-2H3,(H,34,35,36,38)/t17-/m0/s1
InChIKeySXLOEHGEXKWGRY-KRWDZBQOSA-N
MW563.02 g/mol
LogP6.74
Rot. Bonds10

About 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one

6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one (PubChem CID 160964661) has the molecular formula C28H30ClF3N4O3 and a molecular weight of 563.02 g/mol. Its IUPAC name is 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
PubChem CID160964661
Molecular FormulaC28H30ClF3N4O3
Molecular Weight563.02 g/mol
Exact Mass562.20
IUPAC Name6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
SMILESCCC[C@H](C)Oc1ccc(-c2nc(-c3cc(CCC(=O)C4(C(F)(F)F)CCCC4)ccc3Cl)[nH]c(=O)n2)cn1
InChIInChI=1S/C28H30ClF3N4O3/c1-3-6-17(2)39-23-12-9-19(16-33-23)24-34-25(36-26(38)35-24)20-15-18(7-10-21(20)29)8-11-22(37)27(28(30,31)32)13-4-5-14-27/h7,9-10,12,15-17H,3-6,8,11,13-14H2,1-2H3,(H,34,35,36,38)/t17-/m0/s1
InChIKeySXLOEHGEXKWGRY-KRWDZBQOSA-N
XLogP6.74
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one with MolForge

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Related Compounds

6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
CID 157470405
6-[2-chloro-5-[3-[1-(fluoromethyl)cyclohexyl]-3-oxopropyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one
CID 157470404
N-[[4-chloro-3-[4-(6-ethoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 137159659
N-[[4-chloro-3-[6-oxo-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methoxy-2-(trifluoromethyl)butanamide
CID 137159654
3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one;6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-(3-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
CID 158566481
N-[[4-chloro-3-[6-oxo-4-[6-[(2R)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-(fluoromethyl)butanamide
CID 137159780
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
6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-[4-[(1S)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-[3-[1-(1,1-difluoroethyl)cyclopropyl]-3-oxopropyl]phenyl]-4-[4-(2-methylpropoxy)phenyl]-1H-1,3,5-triazin-2-one;6-[2-chloro-5-(5,5,5-trifluoro-4,4-dimethyl-3-oxopentyl)phenyl]-4-[4-[(1R)-1-cyclopropylethoxy]phenyl]-1H-1,3,5-triazin-2-one
CID 159398138
N-[[4-chloro-3-[4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 136964706
N-[[4-chloro-3-[4-methoxy-6-(6-pentan-2-yloxy-3-pyridinyl)-1,3,5-triazin-2-yl]phenyl]methyl]-2-ethyl-2-methoxybutanamide
CID 175129781
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 136964752
N-[[4-chloro-3-[4-(6-hexoxy-3-pyridinyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159643

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one (CID 160964661) is 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one is CCC[C@H](C)Oc1ccc(-c2nc(-c3cc(CCC(=O)C4(C(F)(F)F)CCCC4)ccc3Cl)[nH]c(=O)n2)cn1.
What is the InChIKey of 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one?
The InChIKey is SXLOEHGEXKWGRY-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30ClF3N4O3/c1-3-6-17(2)39-23-12-9-19(16-33-23)24-34-25(36-26(38)35-24)20-15-18(7-10-21(20)29)8-11-22(37)27(28(30,31)32)13-4-5-14-27/h7,9-10,12,15-17H,3-6,8,11,13-14H2,1-2H3,(H,34,35,36,38)/t17-/m0/s1.
What are the key properties of 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one has a molecular weight of 563.02 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-[3-oxo-3-[1-(trifluoromethyl)cyclopentyl]propyl]phenyl]-4-[6-[(2S)-pentan-2-yl]oxy-3-pyridinyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 160964661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).