1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

C26H26F3N3O5S — CID 126651868

IUPAC1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(-c2ccc(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H26F3N3O5S/c1-25(33,26(27,28)29)22-8-6-21(7-9-22)20-4-2-19(3-5-20)18-30-14-16-31(17-15-30)38(36,37)24-12-10-23(11-13-24)32(34)35/h2-13,33H,14-18H2,1H3
InChIKeyPNCOTFBUNRYZCL-UHFFFAOYSA-N
MW549.57 g/mol
LogP4.54
Rot. Bonds7

About 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 126651868) has the molecular formula C26H26F3N3O5S and a molecular weight of 549.57 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID126651868
Molecular FormulaC26H26F3N3O5S
Molecular Weight549.57 g/mol
Exact Mass549.15
IUPAC Name1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(-c2ccc(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H26F3N3O5S/c1-25(33,26(27,28)29)22-8-6-21(7-9-22)20-4-2-19(3-5-20)18-30-14-16-31(17-15-30)38(36,37)24-12-10-23(11-13-24)32(34)35/h2-13,33H,14-18H2,1H3
InChIKeyPNCOTFBUNRYZCL-UHFFFAOYSA-N
XLogP4.54
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670361
1,1,1-trifluoro-2-(4-piperidin-1-ylsulfonylphenyl)propan-2-ol
CID 11681587
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24556314
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 126651868) is 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is CC(O)(c1ccc(-c2ccc(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is PNCOTFBUNRYZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5S/c1-25(33,26(27,28)29)22-8-6-21(7-9-22)20-4-2-19(3-5-20)18-30-14-16-31(17-15-30)38(36,37)24-12-10-23(11-13-24)32(34)35/h2-13,33H,14-18H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 549.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 126651868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).