3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one

C20H20F3N5O2 — CID 154857578

IUPAC3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)cc21
InChIInChI=1S/C20H20F3N5O2/c1-26-16-11-13(3-5-15(16)25-19(26)30)18(29)28-8-2-7-27(9-10-28)17-6-4-14(12-24-17)20(21,22)23/h3-6,11-12H,2,7-10H2,1H3,(H,25,30)
InChIKeyDJKOSANYANZTDS-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.63
Rot. Bonds2

About 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one

3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one (PubChem CID 154857578) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
PubChem CID154857578
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)cc21
InChIInChI=1S/C20H20F3N5O2/c1-26-16-11-13(3-5-15(16)25-19(26)30)18(29)28-8-2-7-27(9-10-28)17-6-4-14(12-24-17)20(21,22)23/h3-6,11-12H,2,7-10H2,1H3,(H,25,30)
InChIKeyDJKOSANYANZTDS-UHFFFAOYSA-N
XLogP2.63
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
6,7,8,9-tetrahydro-5H-carbazol-3-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414599
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46448035
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
4-ethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione
CID 26661546
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 175979853

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one (CID 154857578) is 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2ccc(C(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)cc21.
What is the InChIKey of 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one?
The InChIKey is DJKOSANYANZTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-26-16-11-13(3-5-15(16)25-19(26)30)18(29)28-8-2-7-27(9-10-28)17-6-4-14(12-24-17)20(21,22)23/h3-6,11-12H,2,7-10H2,1H3,(H,25,30).
What are the key properties of 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one?
3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one has a molecular weight of 419.41 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 154857578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).