ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate

C17H32F3N5O2 — CID 111915215

IUPACethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NC1CCN(CC(F)(F)F)C1)CC(C)C
InChIInChI=1S/C17H32F3N5O2/c1-5-27-16(26)24-14(8-12(2)3)9-22-15(21-4)23-13-6-7-25(10-13)11-17(18,19)20/h12-14H,5-11H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyRVUAAWQJWQGJFI-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.95
Rot. Bonds8

About ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate

ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate (PubChem CID 111915215) has the molecular formula C17H32F3N5O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate
PubChem CID111915215
Molecular FormulaC17H32F3N5O2
Molecular Weight395.47 g/mol
Exact Mass395.25
IUPAC Nameethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NC1CCN(CC(F)(F)F)C1)CC(C)C
InChIInChI=1S/C17H32F3N5O2/c1-5-27-16(26)24-14(8-12(2)3)9-22-15(21-4)23-13-6-7-25(10-13)11-17(18,19)20/h12-14H,5-11H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyRVUAAWQJWQGJFI-UHFFFAOYSA-N
XLogP1.95
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]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 ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate (CID 111915215) is ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate is CCOC(=O)NC(CN/C(=N\C)NC1CCN(CC(F)(F)F)C1)CC(C)C.
What is the InChIKey of ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate?
The InChIKey is RVUAAWQJWQGJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2/c1-5-27-16(26)24-14(8-12(2)3)9-22-15(21-4)23-13-6-7-25(10-13)11-17(18,19)20/h12-14H,5-11H2,1-4H3,(H,24,26)(H2,21,22,23).
What are the key properties of ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate?
ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate has a molecular weight of 395.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-methyl-1-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 111915215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).