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

C28H29ClF3N3O2 — CID 158566483

IUPAC3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1
InChIInChI=1S/C28H29ClF3N3O2/c1-17(2)19-7-6-8-20(16-19)24-33-25(35-26(34-24)37-3)21-15-18(9-11-22(21)29)10-12-23(36)27(28(30,31)32)13-4-5-14-27/h6-9,11,15-17H,4-5,10,12-14H2,1-3H3
InChIKeyVTUYDWAKUKKRCE-UHFFFAOYSA-N
MW532.01 g/mol
LogP7.62
Rot. Bonds8

About 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

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 (PubChem CID 158566483) has the molecular formula C28H29ClF3N3O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one
PubChem CID158566483
Molecular FormulaC28H29ClF3N3O2
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name3-[4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopentyl]propan-1-one
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1
InChIInChI=1S/C28H29ClF3N3O2/c1-17(2)19-7-6-8-20(16-19)24-33-25(35-26(34-24)37-3)21-15-18(9-11-22(21)29)10-12-23(36)27(28(30,31)32)13-4-5-14-27/h6-9,11,15-17H,4-5,10,12-14H2,1-3H3
InChIKeyVTUYDWAKUKKRCE-UHFFFAOYSA-N
XLogP7.62
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158566483) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(CCC(=O)C3(C(F)(F)F)CCCC3)ccc2Cl)n1.
What is the InChIKey of 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?
The InChIKey is VTUYDWAKUKKRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O2/c1-17(2)19-7-6-8-20(16-19)24-33-25(35-26(34-24)37-3)21-15-18(9-11-22(21)29)10-12-23(36)27(28(30,31)32)13-4-5-14-27/h6-9,11,15-17H,4-5,10,12-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 532.01 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158566483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).