4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide

C17H16F3N3O2 — CID 167826258

IUPAC4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(C(=O)NC2CCOc3ccccc3C2)n1
InChIInChI=1S/C17H16F3N3O2/c1-10-8-14(17(18,19)20)23-15(21-10)16(24)22-12-6-7-25-13-5-3-2-4-11(13)9-12/h2-5,8,12H,6-7,9H2,1H3,(H,22,24)
InChIKeyWDRAVRCSZIAYCM-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.93
Rot. Bonds2

About 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide

4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 167826258) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide
PubChem CID167826258
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(C(=O)NC2CCOc3ccccc3C2)n1
InChIInChI=1S/C17H16F3N3O2/c1-10-8-14(17(18,19)20)23-15(21-10)16(24)22-12-6-7-25-13-5-3-2-4-11(13)9-12/h2-5,8,12H,6-7,9H2,1H3,(H,22,24)
InChIKeyWDRAVRCSZIAYCM-UHFFFAOYSA-N
XLogP2.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide?
The IUPAC name of 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide (CID 167826258) is 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide?
The canonical SMILES for 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide is Cc1cc(C(F)(F)F)nc(C(=O)NC2CCOc3ccccc3C2)n1.
What is the InChIKey of 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide?
The InChIKey is WDRAVRCSZIAYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-10-8-14(17(18,19)20)23-15(21-10)16(24)22-12-6-7-25-13-5-3-2-4-11(13)9-12/h2-5,8,12H,6-7,9H2,1H3,(H,22,24).
What are the key properties of 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide?
4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 351.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 167826258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).