1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide

C21H20ClF3N2O3 — CID 76902322

IUPAC1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide
SMILESCC1(C(N)=O)CCN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2C1
InChIInChI=1S/C21H20ClF3N2O3/c1-20(19(26)29)8-9-27(17-5-3-2-4-13(17)11-20)18(28)15-7-6-14(10-16(15)22)30-12-21(23,24)25/h2-7,10H,8-9,11-12H2,1H3,(H2,26,29)
InChIKeyODZUIGLXDMAMLF-UHFFFAOYSA-N
MW440.85 g/mol
LogP4.37
Rot. Bonds4

About 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide

1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide (PubChem CID 76902322) has the molecular formula C21H20ClF3N2O3 and a molecular weight of 440.85 g/mol. Its IUPAC name is 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide
PubChem CID76902322
Molecular FormulaC21H20ClF3N2O3
Molecular Weight440.85 g/mol
Exact Mass440.11
IUPAC Name1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide
SMILESCC1(C(N)=O)CCN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2C1
InChIInChI=1S/C21H20ClF3N2O3/c1-20(19(26)29)8-9-27(17-5-3-2-4-13(17)11-20)18(28)15-7-6-14(10-16(15)22)30-12-21(23,24)25/h2-7,10H,8-9,11-12H2,1H3,(H2,26,29)
InChIKeyODZUIGLXDMAMLF-UHFFFAOYSA-N
XLogP4.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide
CID 76902133
(2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxamide
CID 59756145
prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 89258150
(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-hydroxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756186
(2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 59756223
(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756419
methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate
CID 59756422
tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756187
(3R)-N-[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl]-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 11963208
2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
CID 58984673
tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756273
ethyl 2-[[1-[2-chloro-4-(2-fluoroethoxy)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-methylamino]acetate
CID 89311444

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide (CID 76902322) is 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide is CC1(C(N)=O)CCN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2C1.
What is the InChIKey of 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide?
The InChIKey is ODZUIGLXDMAMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3/c1-20(19(26)29)8-9-27(17-5-3-2-4-13(17)11-20)18(28)15-7-6-14(10-16(15)22)30-12-21(23,24)25/h2-7,10H,8-9,11-12H2,1H3,(H2,26,29).
What are the key properties of 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide?
1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide has a molecular weight of 440.85 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 76902322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).