2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide

C22H21F13N2O2 — CID 177429698

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide
SMILESO=C(CCc1ccccc1)N[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H21F13N2O2/c23-17(24,18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35)16(39)37-14-9-5-4-8-13(14)36-15(38)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,36,38)(H,37,39)/t13-,14-/m1/s1
InChIKeyCKMTZONXGYKAOK-ZIAGYGMSSA-N
MW592.40 g/mol
LogP5.90
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide (PubChem CID 177429698) has the molecular formula C22H21F13N2O2 and a molecular weight of 592.40 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide
PubChem CID177429698
Molecular FormulaC22H21F13N2O2
Molecular Weight592.40 g/mol
Exact Mass592.14
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide
SMILESO=C(CCc1ccccc1)N[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H21F13N2O2/c23-17(24,18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35)16(39)37-14-9-5-4-8-13(14)36-15(38)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,36,38)(H,37,39)/t13-,14-/m1/s1
InChIKeyCKMTZONXGYKAOK-ZIAGYGMSSA-N
XLogP5.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.40
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide (CID 177429698) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide is O=C(CCc1ccccc1)N[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide?
The InChIKey is CKMTZONXGYKAOK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H21F13N2O2/c23-17(24,18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35)16(39)37-14-9-5-4-8-13(14)36-15(38)11-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,36,38)(H,37,39)/t13-,14-/m1/s1.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide has a molecular weight of 592.40 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(1R,2R)-2-(3-phenylpropanoylamino)cyclohexyl]heptanamide is sourced from PubChem (CID 177429698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).