[(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone

C23H26F5N5O2 — CID 174004313

IUPAC[(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone
SMILESC/C=C(\C=NCNC[C@@H]1C(C)CC(F)(F)CN1C(=O)c1nc(C)oc1-c1ccccn1)C(F)(F)F
InChIInChI=1S/C23H26F5N5O2/c1-4-16(23(26,27)28)10-29-13-30-11-18-14(2)9-22(24,25)12-33(18)21(34)19-20(35-15(3)32-19)17-7-5-6-8-31-17/h4-8,10,14,18,30H,9,11-13H2,1-3H3/b16-4+,29-10?/t14?,18-/m1/s1
InChIKeyVXXWIOKOYOKFKL-VNPSNLQCSA-N
MW499.48 g/mol
LogP4.66
Rot. Bonds7

About [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone

[(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone (PubChem CID 174004313) has the molecular formula C23H26F5N5O2 and a molecular weight of 499.48 g/mol. Its IUPAC name is [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone
PubChem CID174004313
Molecular FormulaC23H26F5N5O2
Molecular Weight499.48 g/mol
Exact Mass499.20
IUPAC Name[(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone
SMILESC/C=C(\C=NCNC[C@@H]1C(C)CC(F)(F)CN1C(=O)c1nc(C)oc1-c1ccccn1)C(F)(F)F
InChIInChI=1S/C23H26F5N5O2/c1-4-16(23(26,27)28)10-29-13-30-11-18-14(2)9-22(24,25)12-33(18)21(34)19-20(35-15(3)32-19)17-7-5-6-8-31-17/h4-8,10,14,18,30H,9,11-13H2,1-3H3/b16-4+,29-10?/t14?,18-/m1/s1
InChIKeyVXXWIOKOYOKFKL-VNPSNLQCSA-N
XLogP4.66
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone (CID 174004313) is [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone is C/C=C(\C=NCNC[C@@H]1C(C)CC(F)(F)CN1C(=O)c1nc(C)oc1-c1ccccn1)C(F)(F)F.
What is the InChIKey of [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone?
The InChIKey is VXXWIOKOYOKFKL-VNPSNLQCSA-N. The full InChI is InChI=1S/C23H26F5N5O2/c1-4-16(23(26,27)28)10-29-13-30-11-18-14(2)9-22(24,25)12-33(18)21(34)19-20(35-15(3)32-19)17-7-5-6-8-31-17/h4-8,10,14,18,30H,9,11-13H2,1-3H3/b16-4+,29-10?/t14?,18-/m1/s1.
What are the key properties of [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone?
[(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone has a molecular weight of 499.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5,5-difluoro-3-methyl-2-[[[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methylamino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 174004313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).