tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate

C23H29ClF3N5O2 — CID 11691814

IUPACtert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)CC1
InChIInChI=1S/C23H29ClF3N5O2/c1-22(2,3)34-21(33)32-9-7-15(8-10-32)12-28-13-16-14-29-20(31-19(16)23(25,26)27)30-18-6-4-5-17(24)11-18/h4-6,11,14-15,28H,7-10,12-13H2,1-3H3,(H,29,30,31)
InChIKeyLLJRFCVHDPROJQ-UHFFFAOYSA-N
MW499.97 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11691814) has the molecular formula C23H29ClF3N5O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID11691814
Molecular FormulaC23H29ClF3N5O2
Molecular Weight499.97 g/mol
Exact Mass499.20
IUPAC Nametert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)CC1
InChIInChI=1S/C23H29ClF3N5O2/c1-22(2,3)34-21(33)32-9-7-15(8-10-32)12-28-13-16-14-29-20(31-19(16)23(25,26)27)30-18-6-4-5-17(24)11-18/h4-6,11,14-15,28H,7-10,12-13H2,1-3H3,(H,29,30,31)
InChIKeyLLJRFCVHDPROJQ-UHFFFAOYSA-N
XLogP5.63
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate (CID 11691814) is tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is LLJRFCVHDPROJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N5O2/c1-22(2,3)34-21(33)32-9-7-15(8-10-32)12-28-13-16-14-29-20(31-19(16)23(25,26)27)30-18-6-4-5-17(24)11-18/h4-6,11,14-15,28H,7-10,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 499.97 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11691814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).