N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C18H20F3N3O2 — CID 72862922

IUPACN-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCNC(=O)C1CCOc2ccccc2C1
InChIInChI=1S/C18H20F3N3O2/c1-12-10-16(18(19,20)21)23-24(12)8-7-22-17(25)14-6-9-26-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,22,25)
InChIKeyYPHLTUCKLHDJBZ-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.97
Rot. Bonds4

About N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 72862922) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID72862922
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC NameN-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCNC(=O)C1CCOc2ccccc2C1
InChIInChI=1S/C18H20F3N3O2/c1-12-10-16(18(19,20)21)23-24(12)8-7-22-17(25)14-6-9-26-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,22,25)
InChIKeyYPHLTUCKLHDJBZ-UHFFFAOYSA-N
XLogP2.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 72862922) is N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is Cc1cc(C(F)(F)F)nn1CCNC(=O)C1CCOc2ccccc2C1.
What is the InChIKey of N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is YPHLTUCKLHDJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-12-10-16(18(19,20)21)23-24(12)8-7-22-17(25)14-6-9-26-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,22,25).
What are the key properties of N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 367.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 72862922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).