4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane

C17H27F3N4O — CID 50950469

IUPAC4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane
SMILESCc1c(CN2CCCC2C(F)(F)F)cnn1CCN1CCCOCC1
InChIInChI=1S/C17H27F3N4O/c1-14-15(13-23-6-2-4-16(23)17(18,19)20)12-21-24(14)8-7-22-5-3-10-25-11-9-22/h12,16H,2-11,13H2,1H3
InChIKeyDTQJUZVZRXZMFF-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.44
Rot. Bonds5

About 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane

4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane (PubChem CID 50950469) has the molecular formula C17H27F3N4O and a molecular weight of 360.42 g/mol. Its IUPAC name is 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane
PubChem CID50950469
Molecular FormulaC17H27F3N4O
Molecular Weight360.42 g/mol
Exact Mass360.21
IUPAC Name4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane
SMILESCc1c(CN2CCCC2C(F)(F)F)cnn1CCN1CCCOCC1
InChIInChI=1S/C17H27F3N4O/c1-14-15(13-23-6-2-4-16(23)17(18,19)20)12-21-24(14)8-7-22-5-3-10-25-11-9-22/h12,16H,2-11,13H2,1H3
InChIKeyDTQJUZVZRXZMFF-UHFFFAOYSA-N
XLogP2.44
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane?
The IUPAC name of 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane (CID 50950469) is 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane?
The canonical SMILES for 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane is Cc1c(CN2CCCC2C(F)(F)F)cnn1CCN1CCCOCC1.
What is the InChIKey of 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane?
The InChIKey is DTQJUZVZRXZMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O/c1-14-15(13-23-6-2-4-16(23)17(18,19)20)12-21-24(14)8-7-22-5-3-10-25-11-9-22/h12,16H,2-11,13H2,1H3.
What are the key properties of 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane?
4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane has a molecular weight of 360.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-methyl-4-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]ethyl]-1,4-oxazepane is sourced from PubChem (CID 50950469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).