2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide

C21H21F3N2O4S — CID 139738751

IUPAC2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C(=O)C(F)(F)F)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C21H21F3N2O4S/c1-25(20(29)21(22,23)24)11-12-26-15-5-3-4-6-16(15)31-18(17(27)19(26)28)13-7-9-14(30-2)10-8-13/h3-10,17-18,27H,11-12H2,1-2H3/t17-,18+/m1/s1
InChIKeyLFKIDCZUYWKIKX-MSOLQXFVSA-N
MW454.47 g/mol
LogP3.26
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide

2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide (PubChem CID 139738751) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide
PubChem CID139738751
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C(=O)C(F)(F)F)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C21H21F3N2O4S/c1-25(20(29)21(22,23)24)11-12-26-15-5-3-4-6-16(15)31-18(17(27)19(26)28)13-7-9-14(30-2)10-8-13/h3-10,17-18,27H,11-12H2,1-2H3/t17-,18+/m1/s1
InChIKeyLFKIDCZUYWKIKX-MSOLQXFVSA-N
XLogP3.26
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide (CID 139738751) is 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide is COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C(=O)C(F)(F)F)C(=O)[C@@H]2O)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide?
The InChIKey is LFKIDCZUYWKIKX-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-25(20(29)21(22,23)24)11-12-26-15-5-3-4-6-16(15)31-18(17(27)19(26)28)13-7-9-14(30-2)10-8-13/h3-10,17-18,27H,11-12H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide?
2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide has a molecular weight of 454.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 139738751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).