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

C34H42F4N6O4 — CID 144507688

IUPAC4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(N(Cc2cc(C(C)(C)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](C)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C34H42F4N6O4/c1-20-10-28(11-21(2)44(20)32(47)48-29-8-6-23(7-9-29)30(45)46)43(31-39-15-24(16-40-31)25-17-41-42(5)19-25)18-22-12-26(33(3,4)35)14-27(13-22)34(36,37)38/h12-17,19-21,23,28-29H,6-11,18H2,1-5H3,(H,45,46)/t20-,21+,23?,28?,29?
InChIKeyVPXIJJCUFLUJLV-NVMHSGPRSA-N
MW674.74 g/mol
LogP7.13
Rot. Bonds8

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

4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 144507688) has the molecular formula C34H42F4N6O4 and a molecular weight of 674.74 g/mol. Its IUPAC name is 4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(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-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
PubChem CID144507688
Molecular FormulaC34H42F4N6O4
Molecular Weight674.74 g/mol
Exact Mass674.32
IUPAC Name4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESC[C@@H]1CC(N(Cc2cc(C(C)(C)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](C)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C34H42F4N6O4/c1-20-10-28(11-21(2)44(20)32(47)48-29-8-6-23(7-9-29)30(45)46)43(31-39-15-24(16-40-31)25-17-41-42(5)19-25)18-22-12-26(33(3,4)35)14-27(13-22)34(36,37)38/h12-17,19-21,23,28-29H,6-11,18H2,1-5H3,(H,45,46)/t20-,21+,23?,28?,29?
InChIKeyVPXIJJCUFLUJLV-NVMHSGPRSA-N
XLogP7.13
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(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-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(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-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 144507688) is 4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(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-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(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-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is C[C@@H]1CC(N(Cc2cc(C(C)(C)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](C)N1C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is VPXIJJCUFLUJLV-NVMHSGPRSA-N. The full InChI is InChI=1S/C34H42F4N6O4/c1-20-10-28(11-21(2)44(20)32(47)48-29-8-6-23(7-9-29)30(45)46)43(31-39-15-24(16-40-31)25-17-41-42(5)19-25)18-22-12-26(33(3,4)35)14-27(13-22)34(36,37)38/h12-17,19-21,23,28-29H,6-11,18H2,1-5H3,(H,45,46)/t20-,21+,23?,28?,29?.
What are the key properties of 4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(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 674.74 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-4-[[3-(2-fluoropropan-2-yl)-5-(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 144507688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).