[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone

C27H25F8N5O3S — CID 123975552

About [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone

[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone (PubChem CID 123975552) has the molecular formula C27H25F8N5O3S and a molecular weight of 651.58 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone
• PubChem CID: 123975552
• Molecular Formula: C27H25F8N5O3S
• Molecular Weight: 651.58 g/mol
• Exact Mass: 651.16
• IUPAC Name: [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone
• SMILES: O=C(C1CCC(c2nn[nH]n2)CC1)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C27H25F8N5O3S/c28-20-9-11-21(12-10-20)44(42,43)24(18-5-7-19(8-6-18)25(29,26(30,31)32)27(33,34)35)13-14-40(15-24)23(41)17-3-1-16(2-4-17)22-36-38-39-37-22/h5-12,16-17H,1-4,13-15H2,(H,36,37,38,39)
• InChIKey: WBIWHHCDLUJJER-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone?

The IUPAC name of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone (CID 123975552) is [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone.

What is the SMILES notation for [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone?

The canonical SMILES for [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone is O=C(C1CCC(c2nn[nH]n2)CC1)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone?

The InChIKey is WBIWHHCDLUJJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F8N5O3S/c28-20-9-11-21(12-10-20)44(42,43)24(18-5-7-19(8-6-18)25(29,26(30,31)32)27(33,34)35)13-14-40(15-24)23(41)17-3-1-16(2-4-17)22-36-38-39-37-22/h5-12,16-17H,1-4,13-15H2,(H,36,37,38,39).

What are the key properties of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone?

[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone has a molecular weight of 651.58 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(2H-tetrazol-5-yl)cyclohexyl]methanone is sourced from PubChem (CID 123975552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).