1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol

C19H22F3N3O — CID 72860692

IUPAC1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
SMILESCc1cc(C(F)(F)F)cc(N2CCN(Cc3ccccc3)CC(O)C2)n1
InChIInChI=1S/C19H22F3N3O/c1-14-9-16(19(20,21)22)10-18(23-14)25-8-7-24(12-17(26)13-25)11-15-5-3-2-4-6-15/h2-6,9-10,17,26H,7-8,11-13H2,1H3
InChIKeyMEUDHHLHCMALLD-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.09
Rot. Bonds3

About 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol

1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol (PubChem CID 72860692) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
PubChem CID72860692
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
SMILESCc1cc(C(F)(F)F)cc(N2CCN(Cc3ccccc3)CC(O)C2)n1
InChIInChI=1S/C19H22F3N3O/c1-14-9-16(19(20,21)22)10-18(23-14)25-8-7-24(12-17(26)13-25)11-15-5-3-2-4-6-15/h2-6,9-10,17,26H,7-8,11-13H2,1H3
InChIKeyMEUDHHLHCMALLD-UHFFFAOYSA-N
XLogP3.09
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
CID 72919693
(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
CID 97278299
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
(3R)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68804646
(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
CID 99974314
(6R)-1-benzyl-4-(3-fluoro-2-pyridinyl)-1,4-diazepan-6-ol
CID 97281064
(3R,4S)-3-hydroxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-propylpiperidine-4-carboxylic acid
CID 162625974
(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
CID 100599650
(6R)-1-benzyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-6-ol
CID 97278250
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol?
The IUPAC name of 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol (CID 72860692) is 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol.
What is the SMILES notation for 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol?
The canonical SMILES for 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol is Cc1cc(C(F)(F)F)cc(N2CCN(Cc3ccccc3)CC(O)C2)n1.
What is the InChIKey of 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol?
The InChIKey is MEUDHHLHCMALLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-14-9-16(19(20,21)22)10-18(23-14)25-8-7-24(12-17(26)13-25)11-15-5-3-2-4-6-15/h2-6,9-10,17,26H,7-8,11-13H2,1H3.
What are the key properties of 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol?
1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol has a molecular weight of 365.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 72860692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).