1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine

C28H29F2N5O2S — CID 167477180

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C28H29F2N5O2S/c1-21-2-12-27(13-3-21)38(36,37)35-20-26(31-32-35)14-15-33-16-18-34(19-17-33)28(22-4-8-24(29)9-5-22)23-6-10-25(30)11-7-23/h2-13,20,28H,14-19H2,1H3
InChIKeyJNWXESMSUGRZHY-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.05
Rot. Bonds8

About 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine

1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine (PubChem CID 167477180) has the molecular formula C28H29F2N5O2S and a molecular weight of 537.64 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
PubChem CID167477180
Molecular FormulaC28H29F2N5O2S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine
SMILESCc1ccc(S(=O)(=O)n2cc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C28H29F2N5O2S/c1-21-2-12-27(13-3-21)38(36,37)35-20-26(31-32-35)14-15-33-16-18-34(19-17-33)28(22-4-8-24(29)9-5-22)23-6-10-25(30)11-7-23/h2-13,20,28H,14-19H2,1H3
InChIKeyJNWXESMSUGRZHY-UHFFFAOYSA-N
XLogP4.05
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine (CID 167477180) is 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine is Cc1ccc(S(=O)(=O)n2cc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine?
The InChIKey is JNWXESMSUGRZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2S/c1-21-2-12-27(13-3-21)38(36,37)35-20-26(31-32-35)14-15-33-16-18-34(19-17-33)28(22-4-8-24(29)9-5-22)23-6-10-25(30)11-7-23/h2-13,20,28H,14-19H2,1H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine?
1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine has a molecular weight of 537.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]piperazine is sourced from PubChem (CID 167477180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).