N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide

C35H47F3N6O5 — CID 89394935

IUPACN'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide
SMILESC=C(NC[C@H]1CCC[C@@H](c2ccc(C(F)(F)F)cc2)O1)/C(C)=C(\N=C(/N)c1cc(C)on1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1
InChIInChI=1S/C35H47F3N6O5/c1-21-18-29(43-49-21)33(39)42-32(34(45)44-15-12-26(13-16-44)41-28-14-17-47-20-31(28)46-4)22(2)23(3)40-19-27-6-5-7-30(48-27)24-8-10-25(11-9-24)35(36,37)38/h8-11,18,26-28,30-31,40-41H,3,5-7,12-17,19-20H2,1-2,4H3,(H2,39,42)/b32-22-/t27-,28-,30+,31+/m1/s1
InChIKeyGXCOASREKBPESX-JUZRRGRSSA-N
MW688.79 g/mol
LogP4.78
Rot. Bonds11

About N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide

N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide (PubChem CID 89394935) has the molecular formula C35H47F3N6O5 and a molecular weight of 688.79 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide
PubChem CID89394935
Molecular FormulaC35H47F3N6O5
Molecular Weight688.79 g/mol
Exact Mass688.36
IUPAC NameN'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide
SMILESC=C(NC[C@H]1CCC[C@@H](c2ccc(C(F)(F)F)cc2)O1)/C(C)=C(\N=C(/N)c1cc(C)on1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1
InChIInChI=1S/C35H47F3N6O5/c1-21-18-29(43-49-21)33(39)42-32(34(45)44-15-12-26(13-16-44)41-28-14-17-47-20-31(28)46-4)22(2)23(3)40-19-27-6-5-7-30(48-27)24-8-10-25(11-9-24)35(36,37)38/h8-11,18,26-28,30-31,40-41H,3,5-7,12-17,19-20H2,1-2,4H3,(H2,39,42)/b32-22-/t27-,28-,30+,31+/m1/s1
InChIKeyGXCOASREKBPESX-JUZRRGRSSA-N
XLogP4.78
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.79
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?
The IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide (CID 89394935) is N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide is C=C(NC[C@H]1CCC[C@@H](c2ccc(C(F)(F)F)cc2)O1)/C(C)=C(\N=C(/N)c1cc(C)on1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1.
What is the InChIKey of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?
The InChIKey is GXCOASREKBPESX-JUZRRGRSSA-N. The full InChI is InChI=1S/C35H47F3N6O5/c1-21-18-29(43-49-21)33(39)42-32(34(45)44-15-12-26(13-16-44)41-28-14-17-47-20-31(28)46-4)22(2)23(3)40-19-27-6-5-7-30(48-27)24-8-10-25(11-9-24)35(36,37)38/h8-11,18,26-28,30-31,40-41H,3,5-7,12-17,19-20H2,1-2,4H3,(H2,39,42)/b32-22-/t27-,28-,30+,31+/m1/s1.
What are the key properties of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?
N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide has a molecular weight of 688.79 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide is sourced from PubChem (CID 89394935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).