(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H44F4N6O4 — CID 66792300

IUPAC(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C34H44F4N6O4/c1-5-27-14-29(15-28(6-2)44(27)33(46)48-30-9-7-22(8-10-30)31(45)47-4)43(19-21-11-25(34(36,37)38)13-26(35)12-21)32-39-16-23(17-40-32)24-18-41-42(3)20-24/h11-13,16-18,22,24,27-30H,5-10,14-15,19-20H2,1-4H3/t22?,24?,27-,28+,29?,30?
InChIKeyVPWNRMAXEKNJMF-PHXXZMHPSA-N
MW676.76 g/mol
LogP6.55
Rot. Bonds9

About (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 66792300) has the molecular formula C34H44F4N6O4 and a molecular weight of 676.76 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID66792300
Molecular FormulaC34H44F4N6O4
Molecular Weight676.76 g/mol
Exact Mass676.34
IUPAC Name(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C34H44F4N6O4/c1-5-27-14-29(15-28(6-2)44(27)33(46)48-30-9-7-22(8-10-30)31(45)47-4)43(19-21-11-25(34(36,37)38)13-26(35)12-21)32-39-16-23(17-40-32)24-18-41-42(3)20-24/h11-13,16-18,22,24,27-30H,5-10,14-15,19-20H2,1-4H3/t22?,24?,27-,28+,29?,30?
InChIKeyVPWNRMAXEKNJMF-PHXXZMHPSA-N
XLogP6.55
TPSA100.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 66792300) is (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1.
What is the InChIKey of (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is VPWNRMAXEKNJMF-PHXXZMHPSA-N. The full InChI is InChI=1S/C34H44F4N6O4/c1-5-27-14-29(15-28(6-2)44(27)33(46)48-30-9-7-22(8-10-30)31(45)47-4)43(19-21-11-25(34(36,37)38)13-26(35)12-21)32-39-16-23(17-40-32)24-18-41-42(3)20-24/h11-13,16-18,22,24,27-30H,5-10,14-15,19-20H2,1-4H3/t22?,24?,27-,28+,29?,30?.
What are the key properties of (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 676.76 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66792300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).