tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate

C22H26ClF3N4O2 — CID 86712657

IUPACtert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H26ClF3N4O2/c1-13-11-15(28-19-27-12-17(18(23)29-19)22(24,25)26)5-6-16(13)14-7-9-30(10-8-14)20(31)32-21(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,27,28,29)
InChIKeySBEDWPFXUIXOFJ-UHFFFAOYSA-N
MW470.92 g/mol
LogP6.32
Rot. Bonds3

About tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 86712657) has the molecular formula C22H26ClF3N4O2 and a molecular weight of 470.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
PubChem CID86712657
Molecular FormulaC22H26ClF3N4O2
Molecular Weight470.92 g/mol
Exact Mass470.17
IUPAC Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H26ClF3N4O2/c1-13-11-15(28-19-27-12-17(18(23)29-19)22(24,25)26)5-6-16(13)14-7-9-30(10-8-14)20(31)32-21(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,27,28,29)
InChIKeySBEDWPFXUIXOFJ-UHFFFAOYSA-N
XLogP6.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate (CID 86712657) is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate is Cc1cc(Nc2ncc(C(F)(F)F)c(Cl)n2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?
The InChIKey is SBEDWPFXUIXOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O2/c1-13-11-15(28-19-27-12-17(18(23)29-19)22(24,25)26)5-6-16(13)14-7-9-30(10-8-14)20(31)32-21(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 470.92 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).