7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one

C23H21F3N4O2 — CID 71621397

IUPAC7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4cn5cccc(C(F)(F)F)c5n4)c(=O)oc3c2)C[C@H](C)N1
InChIInChI=1S/C23H21F3N4O2/c1-13-10-30(11-14(2)27-13)16-6-5-15-8-17(22(31)32-20(15)9-16)19-12-29-7-3-4-18(21(29)28-19)23(24,25)26/h3-9,12-14,27H,10-11H2,1-2H3/t13-,14+
InChIKeyRPNCAUKGJVOPFA-OKILXGFUSA-N
MW442.44 g/mol
LogP4.31
Rot. Bonds2

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one (PubChem CID 71621397) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
PubChem CID71621397
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4cn5cccc(C(F)(F)F)c5n4)c(=O)oc3c2)C[C@H](C)N1
InChIInChI=1S/C23H21F3N4O2/c1-13-10-30(11-14(2)27-13)16-6-5-15-8-17(22(31)32-20(15)9-16)19-12-29-7-3-4-18(21(29)28-19)23(24,25)26/h3-9,12-14,27H,10-11H2,1-2H3/t13-,14+
InChIKeyRPNCAUKGJVOPFA-OKILXGFUSA-N
XLogP4.31
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.31
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-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one?
The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one (CID 71621397) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one.
What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one?
The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one is C[C@@H]1CN(c2ccc3cc(-c4cn5cccc(C(F)(F)F)c5n4)c(=O)oc3c2)C[C@H](C)N1.
What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one?
The InChIKey is RPNCAUKGJVOPFA-OKILXGFUSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-13-10-30(11-14(2)27-13)16-6-5-15-8-17(22(31)32-20(15)9-16)19-12-29-7-3-4-18(21(29)28-19)23(24,25)26/h3-9,12-14,27H,10-11H2,1-2H3/t13-,14+.
What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one?
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one has a molecular weight of 442.44 g/mol, XLogP of 4.31, 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-[8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]chromen-2-one is sourced from PubChem (CID 71621397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).