N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide

C27H32F3N3O5 — CID 98307089

IUPACN,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C27H32F3N3O5/c1-4-31(5-2)25(35)18-38-21-15-32(14-19-10-12-20(37-3)13-11-19)24(34)17-33(16-21)26(36)22-8-6-7-9-23(22)27(28,29)30/h6-13,21H,4-5,14-18H2,1-3H3/t21-/m0/s1
InChIKeyDGFMKFOXRZPHEU-NRFANRHFSA-N
MW535.56 g/mol
LogP3.45
Rot. Bonds9

About N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide

N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 98307089) has the molecular formula C27H32F3N3O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID98307089
Molecular FormulaC27H32F3N3O5
Molecular Weight535.56 g/mol
Exact Mass535.23
IUPAC NameN,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C27H32F3N3O5/c1-4-31(5-2)25(35)18-38-21-15-32(14-19-10-12-20(37-3)13-11-19)24(34)17-33(16-21)26(36)22-8-6-7-9-23(22)27(28,29)30/h6-13,21H,4-5,14-18H2,1-3H3/t21-/m0/s1
InChIKeyDGFMKFOXRZPHEU-NRFANRHFSA-N
XLogP3.45
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide
CID 45162598
N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(3-prop-2-enoxybenzoyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26138923
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-2-oxo-4-propan-2-yl-1,4-diazepan-6-yl]oxy]acetamide
CID 45159094
2-[[4-cyclopentyl-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 45163072
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 45163292
N,N-diethyl-2-[[(6R)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26228343
N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26228345
N,N-diethyl-2-[[(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26225891
(6R)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137024
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26144798
2-[[(6S)-4-(1-benzylpyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26146990

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide (CID 98307089) is N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is DGFMKFOXRZPHEU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32F3N3O5/c1-4-31(5-2)25(35)18-38-21-15-32(14-19-10-12-20(37-3)13-11-19)24(34)17-33(16-21)26(36)22-8-6-7-9-23(22)27(28,29)30/h6-13,21H,4-5,14-18H2,1-3H3/t21-/m0/s1.
What are the key properties of N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 535.56 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(6R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 98307089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).