2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate

C22H23Cl2F3N2O2 — CID 6734998

IUPAC2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
SMILESO=C(OCCc1ccccc1C(F)(F)F)N1CCCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H23Cl2F3N2O2/c23-19-7-6-16(14-20(19)24)15-28-9-3-10-29(12-11-28)21(30)31-13-8-17-4-1-2-5-18(17)22(25,26)27/h1-2,4-7,14H,3,8-13,15H2
InChIKeyYNOIREZWLYFSDF-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.90
Rot. Bonds5

About 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate

2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate (PubChem CID 6734998) has the molecular formula C22H23Cl2F3N2O2 and a molecular weight of 475.34 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
PubChem CID6734998
Molecular FormulaC22H23Cl2F3N2O2
Molecular Weight475.34 g/mol
Exact Mass474.11
IUPAC Name2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
SMILESO=C(OCCc1ccccc1C(F)(F)F)N1CCCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H23Cl2F3N2O2/c23-19-7-6-16(14-20(19)24)15-28-9-3-10-29(12-11-28)21(30)31-13-8-17-4-1-2-5-18(17)22(25,26)27/h1-2,4-7,14H,3,8-13,15H2
InChIKeyYNOIREZWLYFSDF-UHFFFAOYSA-N
XLogP5.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate (CID 6734998) is 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate is O=C(OCCc1ccccc1C(F)(F)F)N1CCCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is YNOIREZWLYFSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3N2O2/c23-19-7-6-16(14-20(19)24)15-28-9-3-10-29(12-11-28)21(30)31-13-8-17-4-1-2-5-18(17)22(25,26)27/h1-2,4-7,14H,3,8-13,15H2.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate?
2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 475.34 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 6734998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).