7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one

C19H18F3N3O2S — CID 71621548

IUPAC7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)C[C@H](C)N1
InChIInChI=1S/C19H18F3N3O2S/c1-10-7-25(8-11(2)23-10)13-4-3-12-5-14(18(26)27-15(12)6-13)17-24-16(9-28-17)19(20,21)22/h3-6,9-11,23H,7-8H2,1-2H3/t10-,11+
InChIKeyYHYPIKUZSJOCDT-PHIMTYICSA-N
MW409.43 g/mol
LogP4.12
Rot. Bonds2

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 71621548) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
PubChem CID71621548
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)C[C@H](C)N1
InChIInChI=1S/C19H18F3N3O2S/c1-10-7-25(8-11(2)23-10)13-4-3-12-5-14(18(26)27-15(12)6-13)17-24-16(9-28-17)19(20,21)22/h3-6,9-11,23H,7-8H2,1-2H3/t10-,11+
InChIKeyYHYPIKUZSJOCDT-PHIMTYICSA-N
XLogP4.12
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one (CID 71621548) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one is C[C@@H]1CN(c2ccc3cc(-c4nc(C(F)(F)F)cs4)c(=O)oc3c2)C[C@H](C)N1.
What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is YHYPIKUZSJOCDT-PHIMTYICSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-10-7-25(8-11(2)23-10)13-4-3-12-5-14(18(26)27-15(12)6-13)17-24-16(9-28-17)19(20,21)22/h3-6,9-11,23H,7-8H2,1-2H3/t10-,11+.
What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one?
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 409.43 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 71621548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).