(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate

C28H29F17N2O4 — CID 10963817

IUPAC(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C28H29F17N2O4/c1-20(2,51-19(49)47-12-8-16(9-13-47)18(48)46-14-15-4-6-17(50-3)7-5-15)10-11-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h4-7,16H,8-14H2,1-3H3,(H,46,48)
InChIKeyZMDXIDCWKCKAOV-UHFFFAOYSA-N
MW780.52 g/mol
LogP8.73
Rot. Bonds14

About (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 10963817) has the molecular formula C28H29F17N2O4 and a molecular weight of 780.52 g/mol. Its IUPAC name is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID10963817
Molecular FormulaC28H29F17N2O4
Molecular Weight780.52 g/mol
Exact Mass780.19
IUPAC Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)cc1
InChIInChI=1S/C28H29F17N2O4/c1-20(2,51-19(49)47-12-8-16(9-13-47)18(48)46-14-15-4-6-17(50-3)7-5-15)10-11-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h4-7,16H,8-14H2,1-3H3,(H,46,48)
InChIKeyZMDXIDCWKCKAOV-UHFFFAOYSA-N
XLogP8.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.52
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 10963817) is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate is COc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)cc1.
What is the InChIKey of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is ZMDXIDCWKCKAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F17N2O4/c1-20(2,51-19(49)47-12-8-16(9-13-47)18(48)46-14-15-4-6-17(50-3)7-5-15)10-11-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h4-7,16H,8-14H2,1-3H3,(H,46,48).
What are the key properties of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 780.52 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) 4-[(4-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 10963817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).