[(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid

C25H22F4N2O5 — CID 130367941

About [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid

[(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid (PubChem CID 130367941) has the molecular formula C25H22F4N2O5 and a molecular weight of 506.45 g/mol. Its IUPAC name is [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid
• PubChem CID: 130367941
• Molecular Formula: C25H22F4N2O5
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.15
• IUPAC Name: [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid
• SMILES: O=C(O)NCCC[C@H](COc1cc(-c2ccc(F)c(F)c2)cc(-c2ccc(F)c(F)c2)c1)NC(=O)O
• InChI: InChI=1S/C25H22F4N2O5/c26-20-5-3-14(11-22(20)28)16-8-17(15-4-6-21(27)23(29)12-15)10-19(9-16)36-13-18(31-25(34)35)2-1-7-30-24(32)33/h3-6,8-12,18,30-31H,1-2,7,13H2,(H,32,33)(H,34,35)/t18-/m1/s1
• InChIKey: MZKIPBRUXDCJCC-GOSISDBHSA-N
• XLogP: 5.64
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid (CID 130367941) is [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid is O=C(O)NCCC[C@H](COc1cc(-c2ccc(F)c(F)c2)cc(-c2ccc(F)c(F)c2)c1)NC(=O)O.

What is the InChIKey of [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid?

The InChIKey is MZKIPBRUXDCJCC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22F4N2O5/c26-20-5-3-14(11-22(20)28)16-8-17(15-4-6-21(27)23(29)12-15)10-19(9-16)36-13-18(31-25(34)35)2-1-7-30-24(32)33/h3-6,8-12,18,30-31H,1-2,7,13H2,(H,32,33)(H,34,35)/t18-/m1/s1.

What are the key properties of [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid?

[(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid has a molecular weight of 506.45 g/mol, XLogP of 5.64, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[3,5-bis(3,4-difluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid is sourced from PubChem (CID 130367941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).