4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile

C21H18ClF4N3O4S — CID 145129022

About 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile

4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile (PubChem CID 145129022) has the molecular formula C21H18ClF4N3O4S and a molecular weight of 519.90 g/mol. Its IUPAC name is 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile
• PubChem CID: 145129022
• Molecular Formula: C21H18ClF4N3O4S
• Molecular Weight: 519.90 g/mol
• Exact Mass: 519.06
• IUPAC Name: 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile
• SMILES: N#Cc1cc(F)c(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)cc1Cl
• InChI: InChI=1S/C21H18ClF4N3O4S/c22-10-4-16(11(23)3-9(10)5-27)34-21-20(32)18(19(31)15(7-30)33-21)29-6-14(28)8-1-12(24)17(26)13(25)2-8/h1-4,6,15,18-21,29-32H,7,28H2/b14-6-
• InChIKey: GSNIRSFLCWHDQB-NSIKDUERSA-N
• XLogP: 2.21
• TPSA: 131.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.90
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile?

The IUPAC name of 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile (CID 145129022) is 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile?

The canonical SMILES for 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile is N#Cc1cc(F)c(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(F)c(F)c3)C2O)cc1Cl.

What is the InChIKey of 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile?

The InChIKey is GSNIRSFLCWHDQB-NSIKDUERSA-N. The full InChI is InChI=1S/C21H18ClF4N3O4S/c22-10-4-16(11(23)3-9(10)5-27)34-21-20(32)18(19(31)15(7-30)33-21)29-6-14(28)8-1-12(24)17(26)13(25)2-8/h1-4,6,15,18-21,29-32H,7,28H2/b14-6-.

What are the key properties of 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile?

4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile has a molecular weight of 519.90 g/mol, XLogP of 2.21, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile is sourced from PubChem (CID 145129022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).