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

C23H28ClF3N4O2 — CID 86675844

IUPACtert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
SMILESCCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C23H28ClF3N4O2/c1-5-14-12-16(15-8-10-31(11-9-15)21(32)33-22(2,3)4)6-7-18(14)29-20-28-13-17(19(24)30-20)23(25,26)27/h6-7,12-13,15H,5,8-11H2,1-4H3,(H,28,29,30)
InChIKeyYGFXNRCRBHVEGI-UHFFFAOYSA-N
MW484.95 g/mol
LogP6.57
Rot. Bonds4

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

tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate (PubChem CID 86675844) has the molecular formula C23H28ClF3N4O2 and a molecular weight of 484.95 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
PubChem CID86675844
Molecular FormulaC23H28ClF3N4O2
Molecular Weight484.95 g/mol
Exact Mass484.19
IUPAC Nametert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
SMILESCCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C23H28ClF3N4O2/c1-5-14-12-16(15-8-10-31(11-9-15)21(32)33-22(2,3)4)6-7-18(14)29-20-28-13-17(19(24)30-20)23(25,26)27/h6-7,12-13,15H,5,8-11H2,1-4H3,(H,28,29,30)
InChIKeyYGFXNRCRBHVEGI-UHFFFAOYSA-N
XLogP6.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.95
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 71232246
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 88577009
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
CID 170317913
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 168889391
tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate
CID 168889076
tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 123362722
2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid
CID 118303810
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylate
CID 87541779
tert-butyl (1R,4R)-5-[5-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-cyclopropyl-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 168889688
2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid
CID 78036903
tert-butyl 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 142695853
lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 174711740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate (CID 86675844) is tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate is CCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate?
The InChIKey is YGFXNRCRBHVEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N4O2/c1-5-14-12-16(15-8-10-31(11-9-15)21(32)33-22(2,3)4)6-7-18(14)29-20-28-13-17(19(24)30-20)23(25,26)27/h6-7,12-13,15H,5,8-11H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate has a molecular weight of 484.95 g/mol, XLogP of 6.57, 4 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]-3-ethylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86675844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).