2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide

C18H14F6N6O2 — CID 177051743

IUPAC2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(F)(F)F)nc1C(=O)N[C@H]1CCCc2oc(-c3ccnc(C(F)(F)F)c3)nc21
InChIInChI=1S/C18H14F6N6O2/c1-30-13(28-16(29-30)18(22,23)24)14(31)26-9-3-2-4-10-12(9)27-15(32-10)8-5-6-25-11(7-8)17(19,20)21/h5-7,9H,2-4H2,1H3,(H,26,31)/t9-/m0/s1
InChIKeyUNIPDOFJVNYFPB-VIFPVBQESA-N
MW460.34 g/mol
LogP3.71
Rot. Bonds3

About 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide

2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 177051743) has the molecular formula C18H14F6N6O2 and a molecular weight of 460.34 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide
PubChem CID177051743
Molecular FormulaC18H14F6N6O2
Molecular Weight460.34 g/mol
Exact Mass460.11
IUPAC Name2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(F)(F)F)nc1C(=O)N[C@H]1CCCc2oc(-c3ccnc(C(F)(F)F)c3)nc21
InChIInChI=1S/C18H14F6N6O2/c1-30-13(28-16(29-30)18(22,23)24)14(31)26-9-3-2-4-10-12(9)27-15(32-10)8-5-6-25-11(7-8)17(19,20)21/h5-7,9H,2-4H2,1H3,(H,26,31)/t9-/m0/s1
InChIKeyUNIPDOFJVNYFPB-VIFPVBQESA-N
XLogP3.71
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide (CID 177051743) is 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide is Cn1nc(C(F)(F)F)nc1C(=O)N[C@H]1CCCc2oc(-c3ccnc(C(F)(F)F)c3)nc21.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is UNIPDOFJVNYFPB-VIFPVBQESA-N. The full InChI is InChI=1S/C18H14F6N6O2/c1-30-13(28-16(29-30)18(22,23)24)14(31)26-9-3-2-4-10-12(9)27-15(32-10)8-5-6-25-11(7-8)17(19,20)21/h5-7,9H,2-4H2,1H3,(H,26,31)/t9-/m0/s1.
What are the key properties of 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide?
2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 460.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 177051743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).