(1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate

C25H22F3N3O4 — CID 90885485

IUPAC(1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate
SMILESNC(=O)c1c(OC(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc2ccccc12
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)18-9-6-17(7-10-18)23(33)30-12-3-13-31(15-14-30)24(34)35-20-11-8-16-4-1-2-5-19(16)21(20)22(29)32/h1-2,4-11H,3,12-15H2,(H2,29,32)
InChIKeyFQZLNJUHLWFBQR-UHFFFAOYSA-N
MW485.46 g/mol
LogP4.30
Rot. Bonds3

About (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate

(1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate (PubChem CID 90885485) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate
PubChem CID90885485
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name(1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate
SMILESNC(=O)c1c(OC(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc2ccccc12
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)18-9-6-17(7-10-18)23(33)30-12-3-13-31(15-14-30)24(34)35-20-11-8-16-4-1-2-5-19(16)21(20)22(29)32/h1-2,4-11H,3,12-15H2,(H2,29,32)
InChIKeyFQZLNJUHLWFBQR-UHFFFAOYSA-N
XLogP4.30
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
(1-fluoronaphthalen-2-yl) piperidine-1-carboxylate
CID 170622073
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 101044684
(1-acetylnaphthalen-2-yl) 4-methylpiperidine-1-carboxylate
CID 11515131
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate (CID 90885485) is (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate is NC(=O)c1c(OC(=O)N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc2ccccc12.
What is the InChIKey of (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FQZLNJUHLWFBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c26-25(27,28)18-9-6-17(7-10-18)23(33)30-12-3-13-31(15-14-30)24(34)35-20-11-8-16-4-1-2-5-19(16)21(20)22(29)32/h1-2,4-11H,3,12-15H2,(H2,29,32).
What are the key properties of (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate?
(1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 485.46 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylnaphthalen-2-yl) 4-[4-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 90885485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).