tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate

C18H26F3N5O3 — CID 2796312

IUPACtert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H26F3N5O3/c1-17(2,3)29-16(28)24-9-8-22-14(27)12-5-10-26(11-6-12)15-23-7-4-13(25-15)18(19,20)21/h4,7,12H,5-6,8-11H2,1-3H3,(H,22,27)(H,24,28)
InChIKeyPSWAXMPGFUCCMM-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate (PubChem CID 2796312) has the molecular formula C18H26F3N5O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate
PubChem CID2796312
Molecular FormulaC18H26F3N5O3
Molecular Weight417.43 g/mol
Exact Mass417.20
IUPAC Nametert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H26F3N5O3/c1-17(2,3)29-16(28)24-9-8-22-14(27)12-5-10-26(11-6-12)15-23-7-4-13(25-15)18(19,20)21/h4,7,12H,5-6,8-11H2,1-3H3,(H,22,27)(H,24,28)
InChIKeyPSWAXMPGFUCCMM-UHFFFAOYSA-N
XLogP2.35
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate 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 N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate (CID 2796312) is tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate?
The InChIKey is PSWAXMPGFUCCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O3/c1-17(2,3)29-16(28)24-9-8-22-14(27)12-5-10-26(11-6-12)15-23-7-4-13(25-15)18(19,20)21/h4,7,12H,5-6,8-11H2,1-3H3,(H,22,27)(H,24,28).
What are the key properties of tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate has a molecular weight of 417.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 2796312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).