1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one

C32H33F6N3O3 — CID 15408017

IUPAC1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one
SMILESCOc1ccccc1CNCCCC(=O)N1CCC(c2ccccc2)N(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H33F6N3O3/c1-44-28-11-6-5-10-23(28)21-39-14-7-12-29(42)40-15-13-27(22-8-3-2-4-9-22)41(17-16-40)30(43)24-18-25(31(33,34)35)20-26(19-24)32(36,37)38/h2-6,8-11,18-20,27,39H,7,12-17,21H2,1H3
InChIKeyWTDONARWEALOKF-UHFFFAOYSA-N
MW621.62 g/mol
LogP6.72
Rot. Bonds9

About 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one

1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one (PubChem CID 15408017) has the molecular formula C32H33F6N3O3 and a molecular weight of 621.62 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one
PubChem CID15408017
Molecular FormulaC32H33F6N3O3
Molecular Weight621.62 g/mol
Exact Mass621.24
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one
SMILESCOc1ccccc1CNCCCC(=O)N1CCC(c2ccccc2)N(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H33F6N3O3/c1-44-28-11-6-5-10-23(28)21-39-14-7-12-29(42)40-15-13-27(22-8-3-2-4-9-22)41(17-16-40)30(43)24-18-25(31(33,34)35)20-26(19-24)32(36,37)38/h2-6,8-11,18-20,27,39H,7,12-17,21H2,1H3
InChIKeyWTDONARWEALOKF-UHFFFAOYSA-N
XLogP6.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,5-dimethylbenzoyl)-5-phenyl-1,4-diazepan-1-yl]-2-[1-[(2-methoxyphenyl)methyl]pyrrol-2-yl]ethanone
CID 57168547
6-[(2-methoxyphenyl)methylamino]-1-[4-[3-[1-[6-[(2-methoxyphenyl)methylamino]hexanoyl]piperidin-4-yl]propyl]piperidin-1-yl]hexan-1-one
CID 11296868
[3,5-bis(trifluoromethyl)phenyl]-[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234615
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
4-[(2-methoxyphenyl)methylamino]butanamide
CID 60863188
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-(2-fluorophenyl)-1,4-diazepan-1-yl]-2-[methyl(2-phenylethyl)amino]ethanone
CID 15408007
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
1-(2-ethylpiperidin-1-yl)-3-[(2-methoxyphenyl)methylamino]propan-1-one
CID 109022144
(2-phenylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 119033998
2-[(2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 28570278
1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 60591755
3-(2-methoxyphenyl)-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 45171215

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one (CID 15408017) is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one is COc1ccccc1CNCCCC(=O)N1CCC(c2ccccc2)N(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one?
The InChIKey is WTDONARWEALOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6N3O3/c1-44-28-11-6-5-10-23(28)21-39-14-7-12-29(42)40-15-13-27(22-8-3-2-4-9-22)41(17-16-40)30(43)24-18-25(31(33,34)35)20-26(19-24)32(36,37)38/h2-6,8-11,18-20,27,39H,7,12-17,21H2,1H3.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one?
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one has a molecular weight of 621.62 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]-5-phenyl-1,4-diazepan-1-yl]-4-[(2-methoxyphenyl)methylamino]butan-1-one is sourced from PubChem (CID 15408017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).