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

C27H30F3N5O3 — CID 131735898

IUPACtert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C27H30F3N5O3/c1-17-11-18(14-21(12-17)33-23-32-8-5-22(34-23)27(28,29)30)19-13-20(16-31-15-19)26(37)6-9-35(10-7-26)24(36)38-25(2,3)4/h5,8,11-16,37H,6-7,9-10H2,1-4H3,(H,32,33,34)
InChIKeyBZMAJBSGWVUAKP-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.83
Rot. Bonds4

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

tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 131735898) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID131735898
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Nametert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C27H30F3N5O3/c1-17-11-18(14-21(12-17)33-23-32-8-5-22(34-23)27(28,29)30)19-13-20(16-31-15-19)26(37)6-9-35(10-7-26)24(36)38-25(2,3)4/h5,8,11-16,37H,6-7,9-10H2,1-4H3,(H,32,33,34)
InChIKeyBZMAJBSGWVUAKP-UHFFFAOYSA-N
XLogP5.83
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate (CID 131735898) is tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is BZMAJBSGWVUAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-17-11-18(14-21(12-17)33-23-32-8-5-22(34-23)27(28,29)30)19-13-20(16-31-15-19)26(37)6-9-35(10-7-26)24(36)38-25(2,3)4/h5,8,11-16,37H,6-7,9-10H2,1-4H3,(H,32,33,34).
What are the key properties of tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 131735898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).