tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

C18H25F3N4O3 — CID 59322343

IUPACtert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(C(=O)Nc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H25F3N4O3/c1-16(2,3)28-15(27)25-8-6-17(11-22,7-9-25)14(26)24-12-4-5-13(23-10-12)18(19,20)21/h4-5,10H,6-9,11,22H2,1-3H3,(H,24,26)
InChIKeyXKLGQDDZACOLGP-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 59322343) has the molecular formula C18H25F3N4O3 and a molecular weight of 402.42 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID59322343
Molecular FormulaC18H25F3N4O3
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Nametert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)(C(=O)Nc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H25F3N4O3/c1-16(2,3)28-15(27)25-8-6-17(11-22,7-9-25)14(26)24-12-4-5-13(23-10-12)18(19,20)21/h4-5,10H,6-9,11,22H2,1-3H3,(H,24,26)
InChIKeyXKLGQDDZACOLGP-UHFFFAOYSA-N
XLogP3.01
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 59322343) is tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN)(C(=O)Nc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is XKLGQDDZACOLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O3/c1-16(2,3)28-15(27)25-8-6-17(11-22,7-9-25)14(26)24-12-4-5-13(23-10-12)18(19,20)21/h4-5,10H,6-9,11,22H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 402.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59322343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).