tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate

C21H25ClF3N5O2 — CID 86675723

IUPACtert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1
InChIInChI=1S/C21H25ClF3N5O2/c1-20(2,3)32-19(31)28-14-8-10-30(11-9-14)15-6-4-13(5-7-15)27-18-26-12-16(17(22)29-18)21(23,24)25/h4-7,12,14H,8-11H2,1-3H3,(H,28,31)(H,26,27,29)
InChIKeyGYUUYWJYYKZNQX-UHFFFAOYSA-N
MW471.91 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate (PubChem CID 86675723) has the molecular formula C21H25ClF3N5O2 and a molecular weight of 471.91 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
PubChem CID86675723
Molecular FormulaC21H25ClF3N5O2
Molecular Weight471.91 g/mol
Exact Mass471.16
IUPAC Nametert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1
InChIInChI=1S/C21H25ClF3N5O2/c1-20(2,3)32-19(31)28-14-8-10-30(11-9-14)15-6-4-13(5-7-15)27-18-26-12-16(17(22)29-18)21(23,24)25/h4-7,12,14H,8-11H2,1-3H3,(H,28,31)(H,26,27,29)
InChIKeyGYUUYWJYYKZNQX-UHFFFAOYSA-N
XLogP5.39
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate (CID 86675723) is tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate?
The InChIKey is GYUUYWJYYKZNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O2/c1-20(2,3)32-19(31)28-14-8-10-30(11-9-14)15-6-4-13(5-7-15)27-18-26-12-16(17(22)29-18)21(23,24)25/h4-7,12,14H,8-11H2,1-3H3,(H,28,31)(H,26,27,29).
What are the key properties of tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate has a molecular weight of 471.91 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86675723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).