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

C30H42F3N5O3 — CID 88890359

IUPACN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CCCC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H42F3N5O3/c1-20(21(2)38-12-5-7-23(17-38)22-6-4-8-24(16-22)30(31,32)33)28(35-19-34)29(39)37-13-9-25(10-14-37)36-26-11-15-41-18-27(26)40-3/h4,6,8,16,19,23,25-27,36H,2,5,7,9-15,17-18H2,1,3H3,(H2,34,35)/b28-20-
InChIKeyFFTRQYQJPFFTLR-RRAHZORUSA-N
MW577.69 g/mol
LogP4.04
Rot. Bonds8

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

N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890359) has the molecular formula C30H42F3N5O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]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-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88890359
Molecular FormulaC30H42F3N5O3
Molecular Weight577.69 g/mol
Exact Mass577.32
IUPAC NameN'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CCCC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C30H42F3N5O3/c1-20(21(2)38-12-5-7-23(17-38)22-6-4-8-24(16-22)30(31,32)33)28(35-19-34)29(39)37-13-9-25(10-14-37)36-26-11-15-41-18-27(26)40-3/h4,6,8,16,19,23,25-27,36H,2,5,7,9-15,17-18H2,1,3H3,(H2,34,35)/b28-20-
InChIKeyFFTRQYQJPFFTLR-RRAHZORUSA-N
XLogP4.04
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]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-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide (CID 88890359) is N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]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-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]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-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide is C=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CCCC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is FFTRQYQJPFFTLR-RRAHZORUSA-N. The full InChI is InChI=1S/C30H42F3N5O3/c1-20(21(2)38-12-5-7-23(17-38)22-6-4-8-24(16-22)30(31,32)33)28(35-19-34)29(39)37-13-9-25(10-14-37)36-26-11-15-41-18-27(26)40-3/h4,6,8,16,19,23,25-27,36H,2,5,7,9-15,17-18H2,1,3H3,(H2,34,35)/b28-20-.
What are the key properties of N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxo-4-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 577.69 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).