2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide

C18H21F3N4O2 — CID 119067295

IUPAC2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide
SMILESCC1CN(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)cc2)CCCO1
InChIInChI=1S/C18H21F3N4O2/c1-12-11-25(8-3-9-27-12)17(26)22-14-6-4-13(5-7-14)15-10-16(18(19,20)21)23-24(15)2/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,22,26)
InChIKeyHUDMNVSVYADCIP-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.75
Rot. Bonds2

About 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide

2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide (PubChem CID 119067295) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide
PubChem CID119067295
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide
SMILESCC1CN(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)cc2)CCCO1
InChIInChI=1S/C18H21F3N4O2/c1-12-11-25(8-3-9-27-12)17(26)22-14-6-4-13(5-7-14)15-10-16(18(19,20)21)23-24(15)2/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,22,26)
InChIKeyHUDMNVSVYADCIP-UHFFFAOYSA-N
XLogP3.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide (CID 119067295) is 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide is CC1CN(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)cc2)CCCO1.
What is the InChIKey of 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is HUDMNVSVYADCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-12-11-25(8-3-9-27-12)17(26)22-14-6-4-13(5-7-14)15-10-16(18(19,20)21)23-24(15)2/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,22,26).
What are the key properties of 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide?
2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 119067295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).