3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide

C31H32F3N3O2S — CID 67655204

IUPAC3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide
SMILESCCCC(c1cc(NC(=O)c2ccccc2)cc2c1C(C(=O)NCC(F)(F)F)c1ccccc1S2)N1CCCC1
InChIInChI=1S/C31H32F3N3O2S/c1-2-10-24(37-15-8-9-16-37)23-17-21(36-29(38)20-11-4-3-5-12-20)18-26-27(23)28(30(39)35-19-31(32,33)34)22-13-6-7-14-25(22)40-26/h3-7,11-14,17-18,24,28H,2,8-10,15-16,19H2,1H3,(H,35,39)(H,36,38)
InChIKeyVPADZVIHUBLKLV-UHFFFAOYSA-N
MW567.68 g/mol
LogP7.15
Rot. Bonds8

About 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide

3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide (PubChem CID 67655204) has the molecular formula C31H32F3N3O2S and a molecular weight of 567.68 g/mol. Its IUPAC name is 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide.

Molecular Properties

Compound Name3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide
PubChem CID67655204
Molecular FormulaC31H32F3N3O2S
Molecular Weight567.68 g/mol
Exact Mass567.22
IUPAC Name3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide
SMILESCCCC(c1cc(NC(=O)c2ccccc2)cc2c1C(C(=O)NCC(F)(F)F)c1ccccc1S2)N1CCCC1
InChIInChI=1S/C31H32F3N3O2S/c1-2-10-24(37-15-8-9-16-37)23-17-21(36-29(38)20-11-4-3-5-12-20)18-26-27(23)28(30(39)35-19-31(32,33)34)22-13-6-7-14-25(22)40-26/h3-7,11-14,17-18,24,28H,2,8-10,15-16,19H2,1H3,(H,35,39)(H,36,38)
InChIKeyVPADZVIHUBLKLV-UHFFFAOYSA-N
XLogP7.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide?
The IUPAC name of 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide (CID 67655204) is 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide.
What is the SMILES notation for 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide?
The canonical SMILES for 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide is CCCC(c1cc(NC(=O)c2ccccc2)cc2c1C(C(=O)NCC(F)(F)F)c1ccccc1S2)N1CCCC1.
What is the InChIKey of 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide?
The InChIKey is VPADZVIHUBLKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O2S/c1-2-10-24(37-15-8-9-16-37)23-17-21(36-29(38)20-11-4-3-5-12-20)18-26-27(23)28(30(39)35-19-31(32,33)34)22-13-6-7-14-25(22)40-26/h3-7,11-14,17-18,24,28H,2,8-10,15-16,19H2,1H3,(H,35,39)(H,36,38).
What are the key properties of 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide?
3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide has a molecular weight of 567.68 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-1-(1-pyrrolidin-1-ylbutyl)-N-(2,2,2-trifluoroethyl)-9H-thioxanthene-9-carboxamide is sourced from PubChem (CID 67655204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).