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

C22H23ClF6N4O3 — CID 86675845

IUPACtert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H23ClF6N4O3/c1-20(2,3)36-19(34)33-8-6-12(7-9-33)13-4-5-15(16(10-13)35-22(27,28)29)31-18-30-11-14(17(23)32-18)21(24,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,30,31,32)
InChIKeyRTRDODZSCLGZNF-UHFFFAOYSA-N
MW540.89 g/mol
LogP6.91
Rot. Bonds4

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

tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 86675845) has the molecular formula C22H23ClF6N4O3 and a molecular weight of 540.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
PubChem CID86675845
Molecular FormulaC22H23ClF6N4O3
Molecular Weight540.89 g/mol
Exact Mass540.14
IUPAC Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C22H23ClF6N4O3/c1-20(2,3)36-19(34)33-8-6-12(7-9-33)13-4-5-15(16(10-13)35-22(27,28)29)31-18-30-11-14(17(23)32-18)21(24,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,30,31,32)
InChIKeyRTRDODZSCLGZNF-UHFFFAOYSA-N
XLogP6.91
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.89
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (CID 86675845) is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is RTRDODZSCLGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF6N4O3/c1-20(2,3)36-19(34)33-8-6-12(7-9-33)13-4-5-15(16(10-13)35-22(27,28)29)31-18-30-11-14(17(23)32-18)21(24,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 540.89 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86675845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).