5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one

C26H29F7N2O4S — CID 175467150

IUPAC5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one
SMILESCC1CN(C(=O)C(C)(C)CCCOc2cc(C(F)(F)F)ccc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C26H29F7N2O4S/c1-17-16-34(11-12-35(17)40(37,38)20-7-4-6-19(27)15-20)23(36)24(2,3)10-5-13-39-22-14-18(25(28,29)30)8-9-21(22)26(31,32)33/h4,6-9,14-15,17H,5,10-13,16H2,1-3H3
InChIKeyCNMPXEGKQSGGRT-UHFFFAOYSA-N
MW598.58 g/mol
LogP5.97
Rot. Bonds8

About 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one

5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one (PubChem CID 175467150) has the molecular formula C26H29F7N2O4S and a molecular weight of 598.58 g/mol. Its IUPAC name is 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one.

Molecular Properties

Compound Name5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one
PubChem CID175467150
Molecular FormulaC26H29F7N2O4S
Molecular Weight598.58 g/mol
Exact Mass598.17
IUPAC Name5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one
SMILESCC1CN(C(=O)C(C)(C)CCCOc2cc(C(F)(F)F)ccc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C26H29F7N2O4S/c1-17-16-34(11-12-35(17)40(37,38)20-7-4-6-19(27)15-20)23(36)24(2,3)10-5-13-39-22-14-18(25(28,29)30)8-9-21(22)26(31,32)33/h4,6-9,14-15,17H,5,10-13,16H2,1-3H3
InChIKeyCNMPXEGKQSGGRT-UHFFFAOYSA-N
XLogP5.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one?
The IUPAC name of 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one (CID 175467150) is 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one.
What is the SMILES notation for 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one?
The canonical SMILES for 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one is CC1CN(C(=O)C(C)(C)CCCOc2cc(C(F)(F)F)ccc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one?
The InChIKey is CNMPXEGKQSGGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F7N2O4S/c1-17-16-34(11-12-35(17)40(37,38)20-7-4-6-19(27)15-20)23(36)24(2,3)10-5-13-39-22-14-18(25(28,29)30)8-9-21(22)26(31,32)33/h4,6-9,14-15,17H,5,10-13,16H2,1-3H3.
What are the key properties of 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one?
5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one has a molecular weight of 598.58 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one is sourced from PubChem (CID 175467150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).