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

C19H16F3N5O3 — CID 177050457

IUPACN-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCOc1cc(-c2nc3c(o2)CCC[C@@H]3NC(=O)c2cncc(C(F)(F)F)n2)ccn1
InChIInChI=1S/C19H16F3N5O3/c1-29-15-7-10(5-6-24-15)18-27-16-11(3-2-4-13(16)30-18)26-17(28)12-8-23-9-14(25-12)19(20,21)22/h5-9,11H,2-4H2,1H3,(H,26,28)/t11-/m0/s1
InChIKeyFSMAXPOQWSVRIB-NSHDSACASA-N
MW419.36 g/mol
LogP3.36
Rot. Bonds4

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

N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 177050457) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID177050457
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
SMILESCOc1cc(-c2nc3c(o2)CCC[C@@H]3NC(=O)c2cncc(C(F)(F)F)n2)ccn1
InChIInChI=1S/C19H16F3N5O3/c1-29-15-7-10(5-6-24-15)18-27-16-11(3-2-4-13(16)30-18)26-17(28)12-8-23-9-14(25-12)19(20,21)22/h5-9,11H,2-4H2,1H3,(H,26,28)/t11-/m0/s1
InChIKeyFSMAXPOQWSVRIB-NSHDSACASA-N
XLogP3.36
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 177050457) is N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is COc1cc(-c2nc3c(o2)CCC[C@@H]3NC(=O)c2cncc(C(F)(F)F)n2)ccn1.
What is the InChIKey of N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is FSMAXPOQWSVRIB-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-29-15-7-10(5-6-24-15)18-27-16-11(3-2-4-13(16)30-18)26-17(28)12-8-23-9-14(25-12)19(20,21)22/h5-9,11H,2-4H2,1H3,(H,26,28)/t11-/m0/s1.
What are the key properties of N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?
N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 177050457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).