2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol

C21H25FN6O2 — CID 139536699

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncco4)cc3O)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C21H25FN6O2/c1-20(2)10-14(17(22)21(3,4)28-20)25-19-24-11-15(26-27-19)13-6-5-12(9-16(13)29)18-23-7-8-30-18/h5-9,11,14,17,28-29H,10H2,1-4H3,(H,24,25,27)/t14-,17-/m0/s1
InChIKeyJIXPMXJNQZXMPW-YOEHRIQHSA-N
MW412.47 g/mol
LogP3.57
Rot. Bonds4

About 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol (PubChem CID 139536699) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol
PubChem CID139536699
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncco4)cc3O)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C21H25FN6O2/c1-20(2)10-14(17(22)21(3,4)28-20)25-19-24-11-15(26-27-19)13-6-5-12(9-16(13)29)18-23-7-8-30-18/h5-9,11,14,17,28-29H,10H2,1-4H3,(H,24,25,27)/t14-,17-/m0/s1
InChIKeyJIXPMXJNQZXMPW-YOEHRIQHSA-N
XLogP3.57
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol?
The IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol (CID 139536699) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol.
What is the SMILES notation for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol?
The canonical SMILES for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncco4)cc3O)nn2)[C@H](F)C(C)(C)N1.
What is the InChIKey of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol?
The InChIKey is JIXPMXJNQZXMPW-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-20(2)10-14(17(22)21(3,4)28-20)25-19-24-11-15(26-27-19)13-6-5-12(9-16(13)29)18-23-7-8-30-18/h5-9,11,14,17,28-29H,10H2,1-4H3,(H,24,25,27)/t14-,17-/m0/s1.
What are the key properties of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol has a molecular weight of 412.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,3-oxazol-2-yl)phenol is sourced from PubChem (CID 139536699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).