1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide

C30H29F8N3O4S — CID 118218910

About 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide

1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide (PubChem CID 118218910) has the molecular formula C30H29F8N3O4S and a molecular weight of 679.63 g/mol. Its IUPAC name is 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide
• PubChem CID: 118218910
• Molecular Formula: C30H29F8N3O4S
• Molecular Weight: 679.63 g/mol
• Exact Mass: 679.18
• IUPAC Name: 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide
• SMILES: N#CCC(=O)N1CCC(C(=O)NC2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
• InChI: InChI=1S/C30H29F8N3O4S/c31-22-5-7-24(8-6-22)46(44,45)27(20-1-3-21(4-2-20)28(32,29(33,34)35)30(36,37)38)14-9-23(10-15-27)40-26(43)19-12-17-41(18-13-19)25(42)11-16-39/h1-8,19,23H,9-15,17-18H2,(H,40,43)
• InChIKey: YNNKUFHXQPPQOJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 107.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide?

The IUPAC name of 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide (CID 118218910) is 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide is N#CCC(=O)N1CCC(C(=O)NC2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)CC2)CC1.

What is the InChIKey of 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide?

The InChIKey is YNNKUFHXQPPQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F8N3O4S/c31-22-5-7-24(8-6-22)46(44,45)27(20-1-3-21(4-2-20)28(32,29(33,34)35)30(36,37)38)14-9-23(10-15-27)40-26(43)19-12-17-41(18-13-19)25(42)11-16-39/h1-8,19,23H,9-15,17-18H2,(H,40,43).

What are the key properties of 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide?

1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide has a molecular weight of 679.63 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyanoacetyl)-N-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 118218910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).