[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone

C26H28F3N5O2 — CID 155383426

IUPAC[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3c2COCC3)[C@@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H28F3N5O2/c1-17-6-5-11-33(20(17)15-31-22-10-9-19(14-30-22)26(27,28)29)25(35)23-21-16-36-13-12-34(21)32-24(23)18-7-3-2-4-8-18/h2-4,7-10,14,17,20H,5-6,11-13,15-16H2,1H3,(H,30,31)/t17-,20-/m1/s1
InChIKeyDKIOEHRDOJWLKF-YLJYHZDGSA-N
MW499.54 g/mol
LogP4.85
Rot. Bonds5

About [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone

[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone (PubChem CID 155383426) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone
PubChem CID155383426
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3c2COCC3)[C@@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H28F3N5O2/c1-17-6-5-11-33(20(17)15-31-22-10-9-19(14-30-22)26(27,28)29)25(35)23-21-16-36-13-12-34(21)32-24(23)18-7-3-2-4-8-18/h2-4,7-10,14,17,20H,5-6,11-13,15-16H2,1H3,(H,30,31)/t17-,20-/m1/s1
InChIKeyDKIOEHRDOJWLKF-YLJYHZDGSA-N
XLogP4.85
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone?
The IUPAC name of [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone (CID 155383426) is [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone?
The canonical SMILES for [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone is C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3c2COCC3)[C@@H]1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone?
The InChIKey is DKIOEHRDOJWLKF-YLJYHZDGSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-17-6-5-11-33(20(17)15-31-22-10-9-19(14-30-22)26(27,28)29)25(35)23-21-16-36-13-12-34(21)32-24(23)18-7-3-2-4-8-18/h2-4,7-10,14,17,20H,5-6,11-13,15-16H2,1H3,(H,30,31)/t17-,20-/m1/s1.
What are the key properties of [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone?
[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone has a molecular weight of 499.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone is sourced from PubChem (CID 155383426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).