(2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine

C20H18F3N3S — CID 30937512

IUPAC(2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESFC(F)(F)c1cccc([C@H]2CCN(Cc3ncc[nH]3)c3ccccc3S2)c1
InChIInChI=1S/C20H18F3N3S/c21-20(22,23)15-5-3-4-14(12-15)17-8-11-26(13-19-24-9-10-25-19)16-6-1-2-7-18(16)27-17/h1-7,9-10,12,17H,8,11,13H2,(H,24,25)/t17-/m1/s1
InChIKeyVVLFSWKKYPBYRD-QGZVFWFLSA-N
MW389.45 g/mol
LogP5.67
Rot. Bonds3

About (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine

(2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 30937512) has the molecular formula C20H18F3N3S and a molecular weight of 389.45 g/mol. Its IUPAC name is (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name(2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID30937512
Molecular FormulaC20H18F3N3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name(2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
SMILESFC(F)(F)c1cccc([C@H]2CCN(Cc3ncc[nH]3)c3ccccc3S2)c1
InChIInChI=1S/C20H18F3N3S/c21-20(22,23)15-5-3-4-14(12-15)17-8-11-26(13-19-24-9-10-25-19)16-6-1-2-7-18(16)27-17/h1-7,9-10,12,17H,8,11,13H2,(H,24,25)/t17-/m1/s1
InChIKeyVVLFSWKKYPBYRD-QGZVFWFLSA-N
XLogP5.67
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 30937512) is (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine is FC(F)(F)c1cccc([C@H]2CCN(Cc3ncc[nH]3)c3ccccc3S2)c1.
What is the InChIKey of (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is VVLFSWKKYPBYRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18F3N3S/c21-20(22,23)15-5-3-4-14(12-15)17-8-11-26(13-19-24-9-10-25-19)16-6-1-2-7-18(16)27-17/h1-7,9-10,12,17H,8,11,13H2,(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine?
(2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 389.45 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(1H-imidazol-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 30937512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).