[9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

C31H30F4N4O2S — CID 70140268

IUPAC[9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3nc4ccc(F)cc4s3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H30F4N4O2S/c32-21-11-12-26-27(19-21)42-28(37-26)39-17-15-38(16-18-39)14-6-5-13-30(41-29(40)36-20-31(33,34)35)24-9-3-1-7-22(24)23-8-2-4-10-25(23)30/h1-4,7-12,19H,5-6,13-18,20H2,(H,36,40)
InChIKeyMIZKWXGCIPCDAS-UHFFFAOYSA-N
MW598.67 g/mol
LogP6.94
Rot. Bonds8

About [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

[9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 70140268) has the molecular formula C31H30F4N4O2S and a molecular weight of 598.67 g/mol. Its IUPAC name is [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID70140268
Molecular FormulaC31H30F4N4O2S
Molecular Weight598.67 g/mol
Exact Mass598.20
IUPAC Name[9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3nc4ccc(F)cc4s3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H30F4N4O2S/c32-21-11-12-26-27(19-21)42-28(37-26)39-17-15-38(16-18-39)14-6-5-13-30(41-29(40)36-20-31(33,34)35)24-9-3-1-7-22(24)23-8-2-4-10-25(23)30/h1-4,7-12,19H,5-6,13-18,20H2,(H,36,40)
InChIKeyMIZKWXGCIPCDAS-UHFFFAOYSA-N
XLogP6.94
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 70140268) is [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC1(CCCCN2CCN(c3nc4ccc(F)cc4s3)CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is MIZKWXGCIPCDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O2S/c32-21-11-12-26-27(19-21)42-28(37-26)39-17-15-38(16-18-39)14-6-5-13-30(41-29(40)36-20-31(33,34)35)24-9-3-1-7-22(24)23-8-2-4-10-25(23)30/h1-4,7-12,19H,5-6,13-18,20H2,(H,36,40).
What are the key properties of [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
[9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 598.67 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 70140268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).