2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine

C17H24F3N7 — CID 155507331

IUPAC2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
SMILESCN1CCCC(c2nc(-c3cn4c(n3)CCNCC4)n(CC(F)(F)F)n2)C1
InChIInChI=1S/C17H24F3N7/c1-25-7-2-3-12(9-25)15-23-16(27(24-15)11-17(18,19)20)13-10-26-8-6-21-5-4-14(26)22-13/h10,12,21H,2-9,11H2,1H3
InChIKeyUMXPVKJZRVGKIJ-UHFFFAOYSA-N
MW383.42 g/mol
LogP1.66
Rot. Bonds3

About 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine

2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine (PubChem CID 155507331) has the molecular formula C17H24F3N7 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
PubChem CID155507331
Molecular FormulaC17H24F3N7
Molecular Weight383.42 g/mol
Exact Mass383.20
IUPAC Name2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine
SMILESCN1CCCC(c2nc(-c3cn4c(n3)CCNCC4)n(CC(F)(F)F)n2)C1
InChIInChI=1S/C17H24F3N7/c1-25-7-2-3-12(9-25)15-23-16(27(24-15)11-17(18,19)20)13-10-26-8-6-21-5-4-14(26)22-13/h10,12,21H,2-9,11H2,1H3
InChIKeyUMXPVKJZRVGKIJ-UHFFFAOYSA-N
XLogP1.66
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine with MolForge

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Related Compounds

4-{4-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine
CID 70747380
(3S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100670202
(3R)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100670215
(3S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100733807
(3R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100733814
(3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100736394
(3R)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100736404
(3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100748536
(3S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 100748539
N-[(1-methyltriazol-4-yl)methyl]-1-[2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methanamine
CID 127974157
1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 128109075
1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 128963914

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The IUPAC name of 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine (CID 155507331) is 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine is CN1CCCC(c2nc(-c3cn4c(n3)CCNCC4)n(CC(F)(F)F)n2)C1.
What is the InChIKey of 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
The InChIKey is UMXPVKJZRVGKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N7/c1-25-7-2-3-12(9-25)15-23-16(27(24-15)11-17(18,19)20)13-10-26-8-6-21-5-4-14(26)22-13/h10,12,21H,2-9,11H2,1H3.
What are the key properties of 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine?
2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine has a molecular weight of 383.42 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-methylpiperidin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 155507331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).