4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C34H41F4N5O4 — CID 67950846

IUPAC4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCC[C@@H]1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C34H41F4N5O4/c1-4-27-15-29(16-28(5-2)43(27)33(46)47-30-8-6-22(7-9-30)31(44)45)42(19-21-12-25(34(36,37)38)14-26(35)13-21)32-39-17-24(18-40-32)23-10-11-41(3)20-23/h10-14,17-18,20,22,27-30H,4-9,15-16,19H2,1-3H3,(H,44,45)/t22?,27-,28+,29?,30?
InChIKeyQGCJQDKFGYWNTB-MTXJXGNMSA-N
MW659.73 g/mol
LogP7.45
Rot. Bonds9

About 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 67950846) has the molecular formula C34H41F4N5O4 and a molecular weight of 659.73 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
PubChem CID67950846
Molecular FormulaC34H41F4N5O4
Molecular Weight659.73 g/mol
Exact Mass659.31
IUPAC Name4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCC[C@@H]1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C34H41F4N5O4/c1-4-27-15-29(16-28(5-2)43(27)33(46)47-30-8-6-22(7-9-30)31(44)45)42(19-21-12-25(34(36,37)38)14-26(35)13-21)32-39-17-24(18-40-32)23-10-11-41(3)20-23/h10-14,17-18,20,22,27-30H,4-9,15-16,19H2,1-3H3,(H,44,45)/t22?,27-,28+,29?,30?
InChIKeyQGCJQDKFGYWNTB-MTXJXGNMSA-N
XLogP7.45
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 67950846) is 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CC[C@@H]1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is QGCJQDKFGYWNTB-MTXJXGNMSA-N. The full InChI is InChI=1S/C34H41F4N5O4/c1-4-27-15-29(16-28(5-2)43(27)33(46)47-30-8-6-22(7-9-30)31(44)45)42(19-21-12-25(34(36,37)38)14-26(35)13-21)32-39-17-24(18-40-32)23-10-11-41(3)20-23/h10-14,17-18,20,22,27-30H,4-9,15-16,19H2,1-3H3,(H,44,45)/t22?,27-,28+,29?,30?.
What are the key properties of 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 659.73 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 67950846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).