4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid

C36H43F6N5O4 — CID 88529792

IUPAC4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC1CCC(C(=O)O)CC1
InChIInChI=1S/C36H43F6N5O4/c1-4-29-15-31(16-30(5-2)47(29)34(50)51-21-22-6-8-24(9-7-22)32(48)49)46(33-43-17-26(18-44-33)25-10-11-45(3)20-25)19-23-12-27(35(37,38)39)14-28(13-23)36(40,41)42/h10-14,17-18,20,22,24,29-31H,4-9,15-16,19,21H2,1-3H3,(H,48,49)/t22?,24?,29-,30+,31?
InChIKeyCROVSJVWGODKHX-UGDGPIGQSA-N
MW723.76 g/mol
LogP8.58
Rot. Bonds10

About 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid

4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 88529792) has the molecular formula C36H43F6N5O4 and a molecular weight of 723.76 g/mol. Its IUPAC name is 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID88529792
Molecular FormulaC36H43F6N5O4
Molecular Weight723.76 g/mol
Exact Mass723.32
IUPAC Name4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC1CCC(C(=O)O)CC1
InChIInChI=1S/C36H43F6N5O4/c1-4-29-15-31(16-30(5-2)47(29)34(50)51-21-22-6-8-24(9-7-22)32(48)49)46(33-43-17-26(18-44-33)25-10-11-45(3)20-25)19-23-12-27(35(37,38)39)14-28(13-23)36(40,41)42/h10-14,17-18,20,22,24,29-31H,4-9,15-16,19,21H2,1-3H3,(H,48,49)/t22?,24?,29-,30+,31?
InChIKeyCROVSJVWGODKHX-UGDGPIGQSA-N
XLogP8.58
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.76
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid (CID 88529792) is 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is CROVSJVWGODKHX-UGDGPIGQSA-N. The full InChI is InChI=1S/C36H43F6N5O4/c1-4-29-15-31(16-30(5-2)47(29)34(50)51-21-22-6-8-24(9-7-22)32(48)49)46(33-43-17-26(18-44-33)25-10-11-45(3)20-25)19-23-12-27(35(37,38)39)14-28(13-23)36(40,41)42/h10-14,17-18,20,22,24,29-31H,4-9,15-16,19,21H2,1-3H3,(H,48,49)/t22?,24?,29-,30+,31?.
What are the key properties of 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid?
4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 723.76 g/mol, XLogP of 8.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 88529792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).