1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

C26H23ClF4N2OS — CID 58074056

IUPAC1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1F)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1
InChIInChI=1S/C26H23ClF4N2OS/c27-22-7-3-16-9-11-32-12-10-21(16)25(22)35-15-20-6-2-18(14-33-20)24(34)8-4-17-1-5-19(13-23(17)28)26(29,30)31/h1-3,5-7,13-14,32H,4,8-12,15H2
InChIKeyLONKCOVLLLCWQU-UHFFFAOYSA-N
MW523.00 g/mol
LogP6.69
Rot. Bonds7

About 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one

1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 58074056) has the molecular formula C26H23ClF4N2OS and a molecular weight of 523.00 g/mol. Its IUPAC name is 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID58074056
Molecular FormulaC26H23ClF4N2OS
Molecular Weight523.00 g/mol
Exact Mass522.12
IUPAC Name1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1F)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1
InChIInChI=1S/C26H23ClF4N2OS/c27-22-7-3-16-9-11-32-12-10-21(16)25(22)35-15-20-6-2-18(14-33-20)24(34)8-4-17-1-5-19(13-23(17)28)26(29,30)31/h1-3,5-7,13-14,32H,4,8-12,15H2
InChIKeyLONKCOVLLLCWQU-UHFFFAOYSA-N
XLogP6.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one (CID 58074056) is 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is O=C(CCc1ccc(C(F)(F)F)cc1F)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.
What is the InChIKey of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is LONKCOVLLLCWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N2OS/c27-22-7-3-16-9-11-32-12-10-21(16)25(22)35-15-20-6-2-18(14-33-20)24(34)8-4-17-1-5-19(13-23(17)28)26(29,30)31/h1-3,5-7,13-14,32H,4,8-12,15H2.
What are the key properties of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one?
1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 523.00 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 58074056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).