N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide

C16H15F5N2O3 — CID 155786690

About N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide

N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide (PubChem CID 155786690) has the molecular formula C16H15F5N2O3 and a molecular weight of 378.30 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide
• PubChem CID: 155786690
• Molecular Formula: C16H15F5N2O3
• Molecular Weight: 378.30 g/mol
• Exact Mass: 378.10
• IUPAC Name: N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide
• SMILES: N#CC[C@H](NC(=O)CC1(O)CC(F)(F)C1)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C16H15F5N2O3/c17-15(18)8-14(25,9-15)7-13(24)23-12(4-5-22)10-2-1-3-11(6-10)26-16(19,20)21/h1-3,6,12,25H,4,7-9H2,(H,23,24)/t12-/m0/s1
• InChIKey: QZVQHIRSOJNYBQ-LBPRGKRZSA-N
• XLogP: 3.21
• TPSA: 82.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.30
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide?

The IUPAC name of N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide (CID 155786690) is N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide.

What is the SMILES notation for N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide?

The canonical SMILES for N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide is N#CC[C@H](NC(=O)CC1(O)CC(F)(F)C1)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide?

The InChIKey is QZVQHIRSOJNYBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15F5N2O3/c17-15(18)8-14(25,9-15)7-13(24)23-12(4-5-22)10-2-1-3-11(6-10)26-16(19,20)21/h1-3,6,12,25H,4,7-9H2,(H,23,24)/t12-/m0/s1.

What are the key properties of N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide?

N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide has a molecular weight of 378.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide is sourced from PubChem (CID 155786690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).