2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide

C28H26F3N3O3 — CID 139633784

IUPAC2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](N(C)C(=O)C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C28H26F3N3O3/c1-18-8-3-4-9-21(18)25(35)32-20-15-13-19(14-16-20)26(36)34-17-7-12-23(22-10-5-6-11-24(22)34)33(2)27(37)28(29,30)31/h3-6,8-11,13-16,23H,7,12,17H2,1-2H3,(H,32,35)/t23-/m1/s1
InChIKeySOCXDTPDLGYIGG-HSZRJFAPSA-N
MW509.53 g/mol
LogP5.75
Rot. Bonds4

About 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide

2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide (PubChem CID 139633784) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
PubChem CID139633784
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](N(C)C(=O)C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C28H26F3N3O3/c1-18-8-3-4-9-21(18)25(35)32-20-15-13-19(14-16-20)26(36)34-17-7-12-23(22-10-5-6-11-24(22)34)33(2)27(37)28(29,30)31/h3-6,8-11,13-16,23H,7,12,17H2,1-2H3,(H,32,35)/t23-/m1/s1
InChIKeySOCXDTPDLGYIGG-HSZRJFAPSA-N
XLogP5.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(5R)-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 51397025
potassium;hydride;2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetic acid
CID 173251401
ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]amino]acetate
CID 10743970
N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide
CID 19608024
N-[4-(5-benzamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 70062128
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
CID 10837161
N-[4-[5-(aminomethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 19607940
N-[4-[5-[ethyl(methyl)amino]-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 70064160
N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 139726301
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-3,4-dihydro-2H-quinolin-4-yl] acetate
CID 19607914
N-[4-[5-(dimethylamino)-2-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 67672666
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide (CID 139633784) is 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](N(C)C(=O)C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?
The InChIKey is SOCXDTPDLGYIGG-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-18-8-3-4-9-21(18)25(35)32-20-15-13-19(14-16-20)26(36)34-17-7-12-23(22-10-5-6-11-24(22)34)33(2)27(37)28(29,30)31/h3-6,8-11,13-16,23H,7,12,17H2,1-2H3,(H,32,35)/t23-/m1/s1.
What are the key properties of 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?
2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide has a molecular weight of 509.53 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(5R)-5-[methyl-(2,2,2-trifluoroacetyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 139633784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).