N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide

C20H17F3N4O4 — CID 177050936

IUPACN-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
SMILESCOc1cc(-c2nc3c(o2)[C@@H](NC(=O)c2ccnc(OC(F)(F)F)c2)CCC3)ccn1
InChIInChI=1S/C20H17F3N4O4/c1-29-15-10-12(6-8-24-15)19-27-14-4-2-3-13(17(14)30-19)26-18(28)11-5-7-25-16(9-11)31-20(21,22)23/h5-10,13H,2-4H2,1H3,(H,26,28)/t13-/m0/s1
InChIKeyZJTJOPQVYIHQNX-ZDUSSCGKSA-N
MW434.37 g/mol
LogP3.85
Rot. Bonds5

About N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide

N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide (PubChem CID 177050936) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
PubChem CID177050936
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC NameN-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide
SMILESCOc1cc(-c2nc3c(o2)[C@@H](NC(=O)c2ccnc(OC(F)(F)F)c2)CCC3)ccn1
InChIInChI=1S/C20H17F3N4O4/c1-29-15-10-12(6-8-24-15)19-27-14-4-2-3-13(17(14)30-19)26-18(28)11-5-7-25-16(9-11)31-20(21,22)23/h5-10,13H,2-4H2,1H3,(H,26,28)/t13-/m0/s1
InChIKeyZJTJOPQVYIHQNX-ZDUSSCGKSA-N
XLogP3.85
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The IUPAC name of N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide (CID 177050936) is N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide.
What is the SMILES notation for N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The canonical SMILES for N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide is COc1cc(-c2nc3c(o2)[C@@H](NC(=O)c2ccnc(OC(F)(F)F)c2)CCC3)ccn1.
What is the InChIKey of N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
The InChIKey is ZJTJOPQVYIHQNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-29-15-10-12(6-8-24-15)19-27-14-4-2-3-13(17(14)30-19)26-18(28)11-5-7-25-16(9-11)31-20(21,22)23/h5-10,13H,2-4H2,1H3,(H,26,28)/t13-/m0/s1.
What are the key properties of N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide?
N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-2-(trifluoromethoxy)pyridine-4-carboxamide is sourced from PubChem (CID 177050936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).