tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate

C19H24F4N2O2S — CID 172563122

About tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate

tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate (PubChem CID 172563122) has the molecular formula C19H24F4N2O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate
• PubChem CID: 172563122
• Molecular Formula: C19H24F4N2O2S
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.15
• IUPAC Name: tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate
• SMILES: C#Cc1csc(C(CC(F)(F)F)N(CCNC(=O)OC(C)(C)C)C2CC2)c1F
• InChI: InChI=1S/C19H24F4N2O2S/c1-5-12-11-28-16(15(12)20)14(10-19(21,22)23)25(13-6-7-13)9-8-24-17(26)27-18(2,3)4/h1,11,13-14H,6-10H2,2-4H3,(H,24,26)
• InChIKey: CKXMOPCMENGXRP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate (CID 172563122) is tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate is C#Cc1csc(C(CC(F)(F)F)N(CCNC(=O)OC(C)(C)C)C2CC2)c1F.

What is the InChIKey of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate?

The InChIKey is CKXMOPCMENGXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4N2O2S/c1-5-12-11-28-16(15(12)20)14(10-19(21,22)23)25(13-6-7-13)9-8-24-17(26)27-18(2,3)4/h1,11,13-14H,6-10H2,2-4H3,(H,24,26).

What are the key properties of tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate?

tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate has a molecular weight of 420.47 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyclopropyl-[1-(4-ethynyl-3-fluorothiophen-2-yl)-3,3,3-trifluoropropyl]amino]ethyl]carbamate is sourced from PubChem (CID 172563122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).