tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

C23H28F3N3O2 — CID 56665593

IUPACtert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H28F3N3O2/c1-22(2,3)31-21(30)29-13-10-19(11-14-29)28-20(17-5-4-12-27-15-17)16-6-8-18(9-7-16)23(24,25)26/h4-9,12,15,19-20,28H,10-11,13-14H2,1-3H3
InChIKeyIIHKKWJQDOFNTA-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 56665593) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID56665593
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Nametert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H28F3N3O2/c1-22(2,3)31-21(30)29-13-10-19(11-14-29)28-20(17-5-4-12-27-15-17)16-6-8-18(9-7-16)23(24,25)26/h4-9,12,15,19-20,28H,10-11,13-14H2,1-3H3
InChIKeyIIHKKWJQDOFNTA-UHFFFAOYSA-N
XLogP5.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 56665593) is tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1.
What is the InChIKey of tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is IIHKKWJQDOFNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-22(2,3)31-21(30)29-13-10-19(11-14-29)28-20(17-5-4-12-27-15-17)16-6-8-18(9-7-16)23(24,25)26/h4-9,12,15,19-20,28H,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 56665593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).