4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C32H36F6N6O4 — CID 76593122

IUPAC4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(C)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C32H36F6N6O4/c1-18-8-26(9-19(2)44(18)30(47)48-27-6-4-21(5-7-27)28(45)46)43(29-39-13-22(14-40-29)23-15-41-42(3)17-23)16-20-10-24(31(33,34)35)12-25(11-20)32(36,37)38/h10-15,17-19,21,26-27H,4-9,16H2,1-3H3,(H,45,46)
InChIKeyJUTULNWCIMFCGF-UHFFFAOYSA-N
MW682.67 g/mol
LogP6.94
Rot. Bonds7

About 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 76593122) has the molecular formula C32H36F6N6O4 and a molecular weight of 682.67 g/mol. Its IUPAC name is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
PubChem CID76593122
Molecular FormulaC32H36F6N6O4
Molecular Weight682.67 g/mol
Exact Mass682.27
IUPAC Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(C)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C32H36F6N6O4/c1-18-8-26(9-19(2)44(18)30(47)48-27-6-4-21(5-7-27)28(45)46)43(29-39-13-22(14-40-29)23-15-41-42(3)17-23)16-20-10-24(31(33,34)35)12-25(11-20)32(36,37)38/h10-15,17-19,21,26-27H,4-9,16H2,1-3H3,(H,45,46)
InChIKeyJUTULNWCIMFCGF-UHFFFAOYSA-N
XLogP6.94
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

CETP inhibitor
CID 57686716
4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 57686707
5-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxy-4,4-dimethylpentanoic acid
CID 25256043
(5-methoxy-2,2-dimethyl-5-oxopentyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602429
(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602431
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602503
(4-methoxycarbonylcyclohexyl) (2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 42602505
[3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602506
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602580
(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602581
(3-methoxy-2,2-dimethyl-3-oxopropyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602647
(2R,4S)-4-{(3,5-Bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid 4-carboxy-cyclohexyl ester
CID 42633527

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 76593122) is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(C)N1C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is JUTULNWCIMFCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F6N6O4/c1-18-8-26(9-19(2)44(18)30(47)48-27-6-4-21(5-7-27)28(45)46)43(29-39-13-22(14-40-29)23-15-41-42(3)17-23)16-20-10-24(31(33,34)35)12-25(11-20)32(36,37)38/h10-15,17-19,21,26-27H,4-9,16H2,1-3H3,(H,45,46).
What are the key properties of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 682.67 g/mol, XLogP of 6.94, 7 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-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 76593122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).