[(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H22F3N7O2 — CID 134279351

IUPAC[(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccccc2-n2nccn2)CCN(c2cc(C(F)(F)F)nc(C3CC3)n2)O1
InChIInChI=1S/C22H22F3N7O2/c1-14-13-30(21(33)16-4-2-3-5-17(16)32-26-8-9-27-32)10-11-31(34-14)19-12-18(22(23,24)25)28-20(29-19)15-6-7-15/h2-5,8-9,12,14-15H,6-7,10-11,13H2,1H3/t14-/m0/s1
InChIKeyWDOLTJJHSLKCLF-AWEZNQCLSA-N
MW473.46 g/mol
LogP3.24
Rot. Bonds4

About [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone

[(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 134279351) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID134279351
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name[(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccccc2-n2nccn2)CCN(c2cc(C(F)(F)F)nc(C3CC3)n2)O1
InChIInChI=1S/C22H22F3N7O2/c1-14-13-30(21(33)16-4-2-3-5-17(16)32-26-8-9-27-32)10-11-31(34-14)19-12-18(22(23,24)25)28-20(29-19)15-6-7-15/h2-5,8-9,12,14-15H,6-7,10-11,13H2,1H3/t14-/m0/s1
InChIKeyWDOLTJJHSLKCLF-AWEZNQCLSA-N
XLogP3.24
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 139565445
[2-(6-cyclopropylpyrimidin-4-yl)-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 155084346
(7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid
CID 134279376
[3-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 145069809
[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134279232
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 126746578
[(2R,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121344978
[(3aR,7aR)-1-[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrazin-2-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121417329
[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405036
[(2S,5R)-2-methyl-5-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 146676327
S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate
CID 145108146
[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 67116412

Frequently Asked Questions

What is the IUPAC name of [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 134279351) is [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1CN(C(=O)c2ccccc2-n2nccn2)CCN(c2cc(C(F)(F)F)nc(C3CC3)n2)O1.
What is the InChIKey of [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WDOLTJJHSLKCLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-14-13-30(21(33)16-4-2-3-5-17(16)32-26-8-9-27-32)10-11-31(34-14)19-12-18(22(23,24)25)28-20(29-19)15-6-7-15/h2-5,8-9,12,14-15H,6-7,10-11,13H2,1H3/t14-/m0/s1.
What are the key properties of [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 473.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134279351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).