propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate

C31H40ClF3N6O2 — CID 68848703

IUPACpropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1C(C(C)C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC1C(C)C
InChIInChI=1S/C31H40ClF3N6O2/c1-18(2)27-11-26(12-28(19(3)4)41(27)30(42)43-20(5)6)40(16-21-8-24(31(33,34)35)10-25(32)9-21)29-36-13-22(14-37-29)23-15-38-39(7)17-23/h8-10,13-15,17-20,26-28H,11-12,16H2,1-7H3
InChIKeyOKNIUUDNTOVRGX-UHFFFAOYSA-N
MW621.15 g/mol
LogP7.61
Rot. Bonds8

About propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate

propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate (PubChem CID 68848703) has the molecular formula C31H40ClF3N6O2 and a molecular weight of 621.15 g/mol. Its IUPAC name is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate
PubChem CID68848703
Molecular FormulaC31H40ClF3N6O2
Molecular Weight621.15 g/mol
Exact Mass620.29
IUPAC Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1C(C(C)C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC1C(C)C
InChIInChI=1S/C31H40ClF3N6O2/c1-18(2)27-11-26(12-28(19(3)4)41(27)30(42)43-20(5)6)40(16-21-8-24(31(33,34)35)10-25(32)9-21)29-36-13-22(14-37-29)23-15-38-39(7)17-23/h8-10,13-15,17-20,26-28H,11-12,16H2,1-7H3
InChIKeyOKNIUUDNTOVRGX-UHFFFAOYSA-N
XLogP7.61
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.15
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate (CID 68848703) is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate is CC(C)OC(=O)N1C(C(C)C)CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC1C(C)C.
What is the InChIKey of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate?
The InChIKey is OKNIUUDNTOVRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClF3N6O2/c1-18(2)27-11-26(12-28(19(3)4)41(27)30(42)43-20(5)6)40(16-21-8-24(31(33,34)35)10-25(32)9-21)29-36-13-22(14-37-29)23-15-38-39(7)17-23/h8-10,13-15,17-20,26-28H,11-12,16H2,1-7H3.
What are the key properties of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate?
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate has a molecular weight of 621.15 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-di(propan-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68848703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).