ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate

C22H27F3N4O3 — CID 167229079

IUPACethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate
SMILESCCOC(=O)CN[C@@H]1CCCC[C@H]1Nc1cc(C(F)(F)F)c(OCc2ccccc2)nn1
InChIInChI=1S/C22H27F3N4O3/c1-2-31-20(30)13-26-17-10-6-7-11-18(17)27-19-12-16(22(23,24)25)21(29-28-19)32-14-15-8-4-3-5-9-15/h3-5,8-9,12,17-18,26H,2,6-7,10-11,13-14H2,1H3,(H,27,28)/t17-,18-/m1/s1
InChIKeyRFJUYXWGTKZRRE-QZTJIDSGSA-N
MW452.48 g/mol
LogP3.95
Rot. Bonds9

About ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate

ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate (PubChem CID 167229079) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate
PubChem CID167229079
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Nameethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate
SMILESCCOC(=O)CN[C@@H]1CCCC[C@H]1Nc1cc(C(F)(F)F)c(OCc2ccccc2)nn1
InChIInChI=1S/C22H27F3N4O3/c1-2-31-20(30)13-26-17-10-6-7-11-18(17)27-19-12-16(22(23,24)25)21(29-28-19)32-14-15-8-4-3-5-9-15/h3-5,8-9,12,17-18,26H,2,6-7,10-11,13-14H2,1H3,(H,27,28)/t17-,18-/m1/s1
InChIKeyRFJUYXWGTKZRRE-QZTJIDSGSA-N
XLogP3.95
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate with MolForge

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Related Compounds

ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate
CID 167229551
3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 167229589
3-[(2S)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 167228887
3-[[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]amino]propanoic acid
CID 174238704
tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 167442855
2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
methyl 6-phenylmethoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 118023691
ethyl 2-[(6-phenylmethoxynaphthalen-2-yl)methylamino]acetate
CID 86051914
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 2-[(2-methoxycyclohexyl)amino]acetate
CID 60810510
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate (CID 167229079) is ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate is CCOC(=O)CN[C@@H]1CCCC[C@H]1Nc1cc(C(F)(F)F)c(OCc2ccccc2)nn1.
What is the InChIKey of ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate?
The InChIKey is RFJUYXWGTKZRRE-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-2-31-20(30)13-26-17-10-6-7-11-18(17)27-19-12-16(22(23,24)25)21(29-28-19)32-14-15-8-4-3-5-9-15/h3-5,8-9,12,17-18,26H,2,6-7,10-11,13-14H2,1H3,(H,27,28)/t17-,18-/m1/s1.
What are the key properties of ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate?
ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate has a molecular weight of 452.48 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate is sourced from PubChem (CID 167229079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).