1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C27H27F6N3O4S — CID 159880735

About 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 159880735) has the molecular formula C27H27F6N3O4S and a molecular weight of 603.59 g/mol. Its IUPAC name is 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 159880735
• Molecular Formula: C27H27F6N3O4S
• Molecular Weight: 603.59 g/mol
• Exact Mass: 603.16
• IUPAC Name: 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CC(=O)[C@@H]2C[C@@H](F)CC[C@H]2c2oc(C(F)(F)C(F)(F)F)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C27H27F6N3O4S/c28-17-3-6-19(20(13-17)21(37)14-25(15-34)7-8-25)23-22(35-24(40-23)26(29,30)27(31,32)33)16-1-4-18(5-2-16)36-9-11-41(38,39)12-10-36/h1-2,4-5,17,19-20H,3,6-14H2/t17-,19+,20+/m0/s1
• InChIKey: NTMJMIYFMXDREP-DFQSSKMNSA-N
• XLogP: 5.72
• TPSA: 104.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 159880735) is 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)[C@@H]2C[C@@H](F)CC[C@H]2c2oc(C(F)(F)C(F)(F)F)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.

What is the InChIKey of 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The InChIKey is NTMJMIYFMXDREP-DFQSSKMNSA-N. The full InChI is InChI=1S/C27H27F6N3O4S/c28-17-3-6-19(20(13-17)21(37)14-25(15-34)7-8-25)23-22(35-24(40-23)26(29,30)27(31,32)33)16-1-4-18(5-2-16)36-9-11-41(38,39)12-10-36/h1-2,4-5,17,19-20H,3,6-14H2/t17-,19+,20+/m0/s1.

What are the key properties of 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 603.59 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159880735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).