tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate

C22H26ClF3N4O3 — CID 88576969

IUPACtert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C22H26ClF3N4O3/c1-21(2,3)33-20(31)30-9-5-6-14(12-30)13-7-8-16(17(10-13)32-4)28-19-27-11-15(18(23)29-19)22(24,25)26/h7-8,10-11,14H,5-6,9,12H2,1-4H3,(H,27,28,29)
InChIKeyXUNOJLIVZAERTJ-UHFFFAOYSA-N
MW486.92 g/mol
LogP6.02
Rot. Bonds4

About tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate

tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate (PubChem CID 88576969) has the molecular formula C22H26ClF3N4O3 and a molecular weight of 486.92 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
PubChem CID88576969
Molecular FormulaC22H26ClF3N4O3
Molecular Weight486.92 g/mol
Exact Mass486.16
IUPAC Nametert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C22H26ClF3N4O3/c1-21(2,3)33-20(31)30-9-5-6-14(12-30)13-7-8-16(17(10-13)32-4)28-19-27-11-15(18(23)29-19)22(24,25)26/h7-8,10-11,14H,5-6,9,12H2,1-4H3,(H,27,28,29)
InChIKeyXUNOJLIVZAERTJ-UHFFFAOYSA-N
XLogP6.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate (CID 88576969) is tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate is COc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
The InChIKey is XUNOJLIVZAERTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O3/c1-21(2,3)33-20(31)30-9-5-6-14(12-30)13-7-8-16(17(10-13)32-4)28-19-27-11-15(18(23)29-19)22(24,25)26/h7-8,10-11,14H,5-6,9,12H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate has a molecular weight of 486.92 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 88576969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).