N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide

C24H33F3N6O3 — CID 88888993

IUPACN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(Nc1cccc(C(F)(F)F)n1)/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1
InChIInChI=1S/C24H33F3N6O3/c1-15(16(2)30-21-6-4-5-20(32-21)24(25,26)27)22(29-14-28)23(34)33-10-7-17(8-11-33)31-18-9-12-36-13-19(18)35-3/h4-6,14,17-19,31H,2,7-13H2,1,3H3,(H2,28,29)(H,30,32)/b22-15-
InChIKeyIEUWRHHMCZJKNU-JCMHNJIXSA-N
MW510.56 g/mol
LogP2.67
Rot. Bonds8

About N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88888993) has the molecular formula C24H33F3N6O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88888993
Molecular FormulaC24H33F3N6O3
Molecular Weight510.56 g/mol
Exact Mass510.26
IUPAC NameN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(Nc1cccc(C(F)(F)F)n1)/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1
InChIInChI=1S/C24H33F3N6O3/c1-15(16(2)30-21-6-4-5-20(32-21)24(25,26)27)22(29-14-28)23(34)33-10-7-17(8-11-33)31-18-9-12-36-13-19(18)35-3/h4-6,14,17-19,31H,2,7-13H2,1,3H3,(H2,28,29)(H,30,32)/b22-15-
InChIKeyIEUWRHHMCZJKNU-JCMHNJIXSA-N
XLogP2.67
TPSA114.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide (CID 88888993) is N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide is C=C(Nc1cccc(C(F)(F)F)n1)/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1.
What is the InChIKey of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is IEUWRHHMCZJKNU-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H33F3N6O3/c1-15(16(2)30-21-6-4-5-20(32-21)24(25,26)27)22(29-14-28)23(34)33-10-7-17(8-11-33)31-18-9-12-36-13-19(18)35-3/h4-6,14,17-19,31H,2,7-13H2,1,3H3,(H2,28,29)(H,30,32)/b22-15-.
What are the key properties of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 510.56 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88888993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).