4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid

C21H22ClF3N2O3S — CID 160699594

IUPAC4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCCSc1c(Cl)ccc2c1CCNCC2)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21ClN2OS.C2HF3O2/c20-17-4-3-14-5-9-22-12-8-16(14)19(17)24-13-1-2-18(23)15-6-10-21-11-7-15;3-2(4,5)1(6)7/h3-4,6-7,10-11,22H,1-2,5,8-9,12-13H2;(H,6,7)
InChIKeyUGHULCDHGZQMCC-UHFFFAOYSA-N
MW474.93 g/mol
LogP4.81
Rot. Bonds6

About 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid

4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 160699594) has the molecular formula C21H22ClF3N2O3S and a molecular weight of 474.93 g/mol. Its IUPAC name is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid
PubChem CID160699594
Molecular FormulaC21H22ClF3N2O3S
Molecular Weight474.93 g/mol
Exact Mass474.10
IUPAC Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCCSc1c(Cl)ccc2c1CCNCC2)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21ClN2OS.C2HF3O2/c20-17-4-3-14-5-9-22-12-8-16(14)19(17)24-13-1-2-18(23)15-6-10-21-11-7-15;3-2(4,5)1(6)7/h3-4,6-7,10-11,22H,1-2,5,8-9,12-13H2;(H,6,7)
InChIKeyUGHULCDHGZQMCC-UHFFFAOYSA-N
XLogP4.81
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid (CID 160699594) is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid is O=C(CCCSc1c(Cl)ccc2c1CCNCC2)c1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UGHULCDHGZQMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS.C2HF3O2/c20-17-4-3-14-5-9-22-12-8-16(14)19(17)24-13-1-2-18(23)15-6-10-21-11-7-15;3-2(4,5)1(6)7/h3-4,6-7,10-11,22H,1-2,5,8-9,12-13H2;(H,6,7).
What are the key properties of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid?
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 474.93 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-1-pyridin-4-ylbutan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160699594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).