4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C34H43F6N5O5 — CID 76593125

IUPAC4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC(CC)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C34H43F6N5O5/c1-3-25-16-27(17-26(4-2)45(25)32(48)50-29-7-5-22(6-8-29)30(46)47)44(31-41-18-28(19-42-31)43-9-11-49-12-10-43)20-21-13-23(33(35,36)37)15-24(14-21)34(38,39)40/h13-15,18-19,22,25-27,29H,3-12,16-17,20H2,1-2H3,(H,46,47)
InChIKeyDLBVHSJQYLFNDT-UHFFFAOYSA-N
MW715.74 g/mol
LogP7.16
Rot. Bonds9

About 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 76593125) has the molecular formula C34H43F6N5O5 and a molecular weight of 715.74 g/mol. Its IUPAC name is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
PubChem CID76593125
Molecular FormulaC34H43F6N5O5
Molecular Weight715.74 g/mol
Exact Mass715.32
IUPAC Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC(CC)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C34H43F6N5O5/c1-3-25-16-27(17-26(4-2)45(25)32(48)50-29-7-5-22(6-8-29)30(46)47)44(31-41-18-28(19-42-31)43-9-11-49-12-10-43)20-21-13-23(33(35,36)37)15-24(14-21)34(38,39)40/h13-15,18-19,22,25-27,29H,3-12,16-17,20H2,1-2H3,(H,46,47)
InChIKeyDLBVHSJQYLFNDT-UHFFFAOYSA-N
XLogP7.16
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.74
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 76593125) is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CC(CC)N1C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is DLBVHSJQYLFNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F6N5O5/c1-3-25-16-27(17-26(4-2)45(25)32(48)50-29-7-5-22(6-8-29)30(46)47)44(31-41-18-28(19-42-31)43-9-11-49-12-10-43)20-21-13-23(33(35,36)37)15-24(14-21)34(38,39)40/h13-15,18-19,22,25-27,29H,3-12,16-17,20H2,1-2H3,(H,46,47).
What are the key properties of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 715.74 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 76593125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).