2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide

C22H25ClF3N3O — CID 58495662

IUPAC2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F
InChIInChI=1S/C22H25ClF3N3O/c1-14(22(24,25)26)29-20(30)12-15-2-4-16(5-3-15)13-28-21-18-9-11-27-10-8-17(18)6-7-19(21)23/h2-7,14,27-28H,8-13H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyPDBCSVXJJKRKBJ-CQSZACIVSA-N
MW439.91 g/mol
LogP4.25
Rot. Bonds6

About 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide

2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 58495662) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID58495662
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F
InChIInChI=1S/C22H25ClF3N3O/c1-14(22(24,25)26)29-20(30)12-15-2-4-16(5-3-15)13-28-21-18-9-11-27-10-8-17(18)6-7-19(21)23/h2-7,14,27-28H,8-13H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyPDBCSVXJJKRKBJ-CQSZACIVSA-N
XLogP4.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide (CID 58495662) is 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@@H](NC(=O)Cc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is PDBCSVXJJKRKBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClF3N3O/c1-14(22(24,25)26)29-20(30)12-15-2-4-16(5-3-15)13-28-21-18-9-11-27-10-8-17(18)6-7-19(21)23/h2-7,14,27-28H,8-13H2,1H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide?
2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 439.91 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 58495662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).