(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

C35H42F6N6O4 — CID 42602503

IUPAC(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
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C35H42F6N6O4/c1-5-27-14-29(15-28(6-2)47(27)33(49)51-30-9-7-22(8-10-30)31(48)50-4)46(32-42-16-23(17-43-32)24-18-44-45(3)20-24)19-21-11-25(34(36,37)38)13-26(12-21)35(39,40)41/h11-13,16-18,20,22,27-30H,5-10,14-15,19H2,1-4H3/t22?,27-,28+,29?,30?
InChIKeyIQJZCFAPAWRGOW-MTXJXGNMSA-N
MW724.75 g/mol
LogP7.81
Rot. Bonds9

About (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

(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 (PubChem CID 42602503) has the molecular formula C35H42F6N6O4 and a molecular weight of 724.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42602503
Molecular FormulaC35H42F6N6O4
Molecular Weight724.75 g/mol
Exact Mass724.32
IUPAC Name(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
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C35H42F6N6O4/c1-5-27-14-29(15-28(6-2)47(27)33(49)51-30-9-7-22(8-10-30)31(48)50-4)46(32-42-16-23(17-43-32)24-18-44-45(3)20-24)19-21-11-25(34(36,37)38)13-26(12-21)35(39,40)41/h11-13,16-18,20,22,27-30H,5-10,14-15,19H2,1-4H3/t22?,27-,28+,29?,30?
InChIKeyIQJZCFAPAWRGOW-MTXJXGNMSA-N
XLogP7.81
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.75
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1.
What is the InChIKey of (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?
The InChIKey is IQJZCFAPAWRGOW-MTXJXGNMSA-N. The full InChI is InChI=1S/C35H42F6N6O4/c1-5-27-14-29(15-28(6-2)47(27)33(49)51-30-9-7-22(8-10-30)31(48)50-4)46(32-42-16-23(17-43-32)24-18-44-45(3)20-24)19-21-11-25(34(36,37)38)13-26(12-21)35(39,40)41/h11-13,16-18,20,22,27-30H,5-10,14-15,19H2,1-4H3/t22?,27-,28+,29?,30?.
What are the key properties of (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?
(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 has a molecular weight of 724.75 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42602503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).