(2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine

C19H18F5NS — CID 42432907

IUPAC(2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESFc1ccc([C@@H]2CCN(CCCC(F)(F)F)c3ccccc3S2)c(F)c1
InChIInChI=1S/C19H18F5NS/c20-13-6-7-14(15(21)12-13)17-8-11-25(10-3-9-19(22,23)24)16-4-1-2-5-18(16)26-17/h1-2,4-7,12,17H,3,8-11H2/t17-/m0/s1
InChIKeyJZAWXVYSUGKRED-KRWDZBQOSA-N
MW387.42 g/mol
LogP6.35
Rot. Bonds4

About (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine

(2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 42432907) has the molecular formula C19H18F5NS and a molecular weight of 387.42 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID42432907
Molecular FormulaC19H18F5NS
Molecular Weight387.42 g/mol
Exact Mass387.11
IUPAC Name(2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine
SMILESFc1ccc([C@@H]2CCN(CCCC(F)(F)F)c3ccccc3S2)c(F)c1
InChIInChI=1S/C19H18F5NS/c20-13-6-7-14(15(21)12-13)17-8-11-25(10-3-9-19(22,23)24)16-4-1-2-5-18(16)26-17/h1-2,4-7,12,17H,3,8-11H2/t17-/m0/s1
InChIKeyJZAWXVYSUGKRED-KRWDZBQOSA-N
XLogP6.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (CID 42432907) is (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine is Fc1ccc([C@@H]2CCN(CCCC(F)(F)F)c3ccccc3S2)c(F)c1.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is JZAWXVYSUGKRED-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18F5NS/c20-13-6-7-14(15(21)12-13)17-8-11-25(10-3-9-19(22,23)24)16-4-1-2-5-18(16)26-17/h1-2,4-7,12,17H,3,8-11H2/t17-/m0/s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine?
(2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 387.42 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 42432907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).