tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate

C25H31ClF3N3O2 — CID 137423623

IUPACtert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(CC(F)(F)F)C(c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C25H31ClF3N3O2/c1-24(2,3)34-23(33)31-14-11-18(12-15-31)16-32(17-25(27,28)29)22(21-6-4-5-13-30-21)19-7-9-20(26)10-8-19/h4-10,13,18,22H,11-12,14-17H2,1-3H3
InChIKeyKTEOFJQTSDKXTE-UHFFFAOYSA-N
MW497.99 g/mol
LogP6.34
Rot. Bonds6

About tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 137423623) has the molecular formula C25H31ClF3N3O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate
PubChem CID137423623
Molecular FormulaC25H31ClF3N3O2
Molecular Weight497.99 g/mol
Exact Mass497.21
IUPAC Nametert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(CC(F)(F)F)C(c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C25H31ClF3N3O2/c1-24(2,3)34-23(33)31-14-11-18(12-15-31)16-32(17-25(27,28)29)22(21-6-4-5-13-30-21)19-7-9-20(26)10-8-19/h4-10,13,18,22H,11-12,14-17H2,1-3H3
InChIKeyKTEOFJQTSDKXTE-UHFFFAOYSA-N
XLogP6.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate (CID 137423623) is tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(CC(F)(F)F)C(c2ccc(Cl)cc2)c2ccccn2)CC1.
What is the InChIKey of tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is KTEOFJQTSDKXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N3O2/c1-24(2,3)34-23(33)31-14-11-18(12-15-31)16-32(17-25(27,28)29)22(21-6-4-5-13-30-21)19-7-9-20(26)10-8-19/h4-10,13,18,22H,11-12,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 497.99 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(4-chlorophenyl)-pyridin-2-ylmethyl]-(2,2,2-trifluoroethyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137423623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).