benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate

C20H21F3N4O3 — CID 99874839

About benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate

benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate (PubChem CID 99874839) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate
• PubChem CID: 99874839
• Molecular Formula: C20H21F3N4O3
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.16
• IUPAC Name: benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate
• SMILES: O=C(CNC(=O)OCc1ccccc1)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
• InChI: InChI=1S/C20H21F3N4O3/c21-20(22,23)15-6-7-17(24-10-15)27-9-8-16(12-27)26-18(28)11-25-19(29)30-13-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,25,29)(H,26,28)/t16-/m0/s1
• InChIKey: SVLIVPYKNOVVDN-INIZCTEOSA-N
• XLogP: 2.72
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate?

The IUPAC name of benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate (CID 99874839) is benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1.

What is the InChIKey of benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate?

The InChIKey is SVLIVPYKNOVVDN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-20(22,23)15-6-7-17(24-10-15)27-9-8-16(12-27)26-18(28)11-25-19(29)30-13-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,25,29)(H,26,28)/t16-/m0/s1.

What are the key properties of benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate?

benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate has a molecular weight of 422.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 99874839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).