N'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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

C34H44F4N6O4 — CID 89394982

IUPACN'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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]2F)CC1
InChIInChI=1S/C34H44F4N6O4/c1-20-17-29(43-48-20)32(39)42-31(33(45)44-14-11-25(12-15-44)41-28-13-16-46-19-27(28)35)21(2)22(3)40-18-26-5-4-6-30(47-26)23-7-9-24(10-8-23)34(36,37)38/h7-10,17,25-28,30,40-41H,3-6,11-16,18-19H2,1-2H3,(H2,39,42)/b31-21-/t26-,27-,28+,30+/m1/s1
InChIKeyTZRBBJVHRGIDJT-LJOPILEKSA-N
MW676.76 g/mol
LogP5.10
Rot. Bonds10

About N'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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-[[(3S,4S)-3-fluorooxan-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 89394982) has the molecular formula C34H44F4N6O4 and a molecular weight of 676.76 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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-[[(3S,4S)-3-fluorooxan-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 CID89394982
Molecular FormulaC34H44F4N6O4
Molecular Weight676.76 g/mol
Exact Mass676.34
IUPAC NameN'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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]2F)CC1
InChIInChI=1S/C34H44F4N6O4/c1-20-17-29(43-48-20)32(39)42-31(33(45)44-14-11-25(12-15-44)41-28-13-16-46-19-27(28)35)21(2)22(3)40-18-26-5-4-6-30(47-26)23-7-9-24(10-8-23)34(36,37)38/h7-10,17,25-28,30,40-41H,3-6,11-16,18-19H2,1-2H3,(H2,39,42)/b31-21-/t26-,27-,28+,30+/m1/s1
InChIKeyTZRBBJVHRGIDJT-LJOPILEKSA-N
XLogP5.10
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze N'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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-[[(3S,4S)-3-fluorooxan-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 89394982) is N'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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-[[(3S,4S)-3-fluorooxan-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-[[(3S,4S)-3-fluorooxan-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]2F)CC1.
What is the InChIKey of N'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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 TZRBBJVHRGIDJT-LJOPILEKSA-N. The full InChI is InChI=1S/C34H44F4N6O4/c1-20-17-29(43-48-20)32(39)42-31(33(45)44-14-11-25(12-15-44)41-28-13-16-46-19-27(28)35)21(2)22(3)40-18-26-5-4-6-30(47-26)23-7-9-24(10-8-23)34(36,37)38/h7-10,17,25-28,30,40-41H,3-6,11-16,18-19H2,1-2H3,(H2,39,42)/b31-21-/t26-,27-,28+,30+/m1/s1.
What are the key properties of N'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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-[[(3S,4S)-3-fluorooxan-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 676.76 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[[(3S,4S)-3-fluorooxan-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 89394982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).