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

C21H25F3N4O2 — CID 150678956

IUPACtert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(Nc3ncc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C21H25F3N4O2/c1-20(2,3)30-19(29)28-10-4-5-15(13-28)14-6-8-17(9-7-14)27-18-25-11-16(12-26-18)21(22,23)24/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,25,26,27)
InChIKeyJHLQFLCQFOODEI-UHFFFAOYSA-N
MW422.45 g/mol
LogP5.35
Rot. Bonds3

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

tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 150678956) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID150678956
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Nametert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(Nc3ncc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C21H25F3N4O2/c1-20(2,3)30-19(29)28-10-4-5-15(13-28)14-6-8-17(9-7-14)27-18-25-11-16(12-26-18)21(22,23)24/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,25,26,27)
InChIKeyJHLQFLCQFOODEI-UHFFFAOYSA-N
XLogP5.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetic acid
CID 71229368
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid
CID 174996743
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate
CID 168597426
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate
CID 178148027
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 150678956) is tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(Nc3ncc(C(F)(F)F)cn3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is JHLQFLCQFOODEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-20(2,3)30-19(29)28-10-4-5-15(13-28)14-6-8-17(9-7-14)27-18-25-11-16(12-26-18)21(22,23)24/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 150678956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).