7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol

C21H21F3N2O2 — CID 129014615

IUPAC7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol
SMILESC[C@H]1CN(c2ccc3c(c2)OC(O)C(c2cccc(C(F)(F)F)c2)=C3)CCN1
InChIInChI=1S/C21H21F3N2O2/c1-13-12-26(8-7-25-13)17-6-5-15-10-18(20(27)28-19(15)11-17)14-3-2-4-16(9-14)21(22,23)24/h2-6,9-11,13,20,25,27H,7-8,12H2,1H3/t13-,20?/m0/s1
InChIKeyUITRQVOXESRPEU-SZQRVLIRSA-N
MW390.41 g/mol
LogP3.75
Rot. Bonds2

About 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol

7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol (PubChem CID 129014615) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol.

Molecular Properties

Compound Name7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol
PubChem CID129014615
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol
SMILESC[C@H]1CN(c2ccc3c(c2)OC(O)C(c2cccc(C(F)(F)F)c2)=C3)CCN1
InChIInChI=1S/C21H21F3N2O2/c1-13-12-26(8-7-25-13)17-6-5-15-10-18(20(27)28-19(15)11-17)14-3-2-4-16(9-14)21(22,23)24/h2-6,9-11,13,20,25,27H,7-8,12H2,1H3/t13-,20?/m0/s1
InChIKeyUITRQVOXESRPEU-SZQRVLIRSA-N
XLogP3.75
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyrrolo[1,2-a]pyrimidin-7-yl-2H-chromen-2-ol
CID 139439044
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 116700925
3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine
CID 64924394
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64926368
(3S)-1-(3-iodophenyl)-3-methylpiperazine
CID 142093679
3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 66477775
1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-methylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670311
(3R)-3-methyl-1-(4-phenylphenyl)piperazine
CID 58223220
3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine
CID 70097382
1-cyclopentyl-1-hydroxy-1-[3-(3-methylpiperazin-1-yl)phenyl]propan-2-one
CID 69366891
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol?
The IUPAC name of 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol (CID 129014615) is 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol.
What is the SMILES notation for 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol?
The canonical SMILES for 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol is C[C@H]1CN(c2ccc3c(c2)OC(O)C(c2cccc(C(F)(F)F)c2)=C3)CCN1.
What is the InChIKey of 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol?
The InChIKey is UITRQVOXESRPEU-SZQRVLIRSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-13-12-26(8-7-25-13)17-6-5-15-10-18(20(27)28-19(15)11-17)14-3-2-4-16(9-14)21(22,23)24/h2-6,9-11,13,20,25,27H,7-8,12H2,1H3/t13-,20?/m0/s1.
What are the key properties of 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol?
7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol has a molecular weight of 390.41 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-methylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-2H-chromen-2-ol is sourced from PubChem (CID 129014615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).