ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C25H22F3N3O3 — CID 67929433

IUPACethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESCCOC(=NC(=O)Nc1ccc(OC(F)(F)F)cc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C25H22F3N3O3/c1-2-33-24(30-23(32)29-19-11-13-20(14-12-19)34-25(26,27)28)31-15-17-7-3-5-9-21(17)22-10-6-4-8-18(22)16-31/h3-14H,2,15-16H2,1H3,(H,29,32)
InChIKeyNOJQQQPLYGHJFS-UHFFFAOYSA-N
MW469.46 g/mol
LogP6.19
Rot. Bonds3

About ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 67929433) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Nameethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID67929433
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Nameethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILESCCOC(=NC(=O)Nc1ccc(OC(F)(F)F)cc1)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C25H22F3N3O3/c1-2-33-24(30-23(32)29-19-11-13-20(14-12-19)34-25(26,27)28)31-15-17-7-3-5-9-21(17)22-10-6-4-8-18(22)16-31/h3-14H,2,15-16H2,1H3,(H,29,32)
InChIKeyNOJQQQPLYGHJFS-UHFFFAOYSA-N
XLogP6.19
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(pyridine-4-carbonyl)-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 19833885
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
ethyl 2-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]acetate
CID 1490625
2-(1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711309
2-(3-oxo-1H-isoindol-2-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 178076823
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
ethyl 2-chloro-2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]acetate
CID 75076919
1-[2-(4-methylphenyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71228197
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111097787
2-(cyclopropylmethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60842957
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 67929433) is ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is CCOC(=NC(=O)Nc1ccc(OC(F)(F)F)cc1)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is NOJQQQPLYGHJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-2-33-24(30-23(32)29-19-11-13-20(14-12-19)34-25(26,27)28)31-15-17-7-3-5-9-21(17)22-10-6-4-8-18(22)16-31/h3-14H,2,15-16H2,1H3,(H,29,32).
What are the key properties of ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 469.46 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 67929433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).