(3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide

C20H18F3N3O3S — CID 51930137

IUPAC(3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide
SMILESO=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)19-24-15-7-6-13(10-16(15)25-19)17(12-4-2-1-3-5-12)26-18(27)14-8-9-30(28,29)11-14/h1-7,10,14,17H,8-9,11H2,(H,24,25)(H,26,27)/t14-,17-/m1/s1
InChIKeyGNEHQRSFEFWDQZ-RHSMWYFYSA-N
MW437.44 g/mol
LogP3.22
Rot. Bonds4

About (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide

(3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide (PubChem CID 51930137) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide
PubChem CID51930137
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name(3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide
SMILESO=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H18F3N3O3S/c21-20(22,23)19-24-15-7-6-13(10-16(15)25-19)17(12-4-2-1-3-5-12)26-18(27)14-8-9-30(28,29)11-14/h1-7,10,14,17H,8-9,11H2,(H,24,25)(H,26,27)/t14-,17-/m1/s1
InChIKeyGNEHQRSFEFWDQZ-RHSMWYFYSA-N
XLogP3.22
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide?
The IUPAC name of (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide (CID 51930137) is (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide.
What is the SMILES notation for (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide?
The canonical SMILES for (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide is O=C(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide?
The InChIKey is GNEHQRSFEFWDQZ-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c21-20(22,23)19-24-15-7-6-13(10-16(15)25-19)17(12-4-2-1-3-5-12)26-18(27)14-8-9-30(28,29)11-14/h1-7,10,14,17H,8-9,11H2,(H,24,25)(H,26,27)/t14-,17-/m1/s1.
What are the key properties of (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide?
(3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide has a molecular weight of 437.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-[(R)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]thiolane-3-carboxamide is sourced from PubChem (CID 51930137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).