pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone

C27H43F3N2O — CID 20549338

IUPACpyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
SMILESO=C(c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C27H43F3N2O/c28-27(29,30)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-31-25-18-16-24(17-19-25)26(33)32-22-14-15-23-32/h16-19,31H,1-15,20-23H2
InChIKeyYSAHWBHFAGAOGZ-UHFFFAOYSA-N
MW468.65 g/mol
LogP8.36
Rot. Bonds17

About pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone

pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone (PubChem CID 20549338) has the molecular formula C27H43F3N2O and a molecular weight of 468.65 g/mol. Its IUPAC name is pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
PubChem CID20549338
Molecular FormulaC27H43F3N2O
Molecular Weight468.65 g/mol
Exact Mass468.33
IUPAC Namepyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
SMILESO=C(c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C27H43F3N2O/c28-27(29,30)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-31-25-18-16-24(17-19-25)26(33)32-22-14-15-23-32/h16-19,31H,1-15,20-23H2
InChIKeyYSAHWBHFAGAOGZ-UHFFFAOYSA-N
XLogP8.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

piperidin-1-yl-[4-(12,12,12-trifluorododecylamino)phenyl]methanone
CID 20549334
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
CID 20549317
[4-(pentadeca-4,14-dienylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 54393757
4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
CID 20549352
N-[4-(azepane-1-carbonyl)phenyl]-3,3,3-trifluoropropanamide
CID 47063386
N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54835268
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440
2,2,2-trifluoro-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 62491616
N,N'-bis[4-(piperidine-1-carbonyl)phenyl]nonanediamide
CID 43878316
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone?
The IUPAC name of pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone (CID 20549338) is pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone is O=C(c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone?
The InChIKey is YSAHWBHFAGAOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F3N2O/c28-27(29,30)20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-31-25-18-16-24(17-19-25)26(33)32-22-14-15-23-32/h16-19,31H,1-15,20-23H2.
What are the key properties of pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone?
pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone has a molecular weight of 468.65 g/mol, XLogP of 8.36, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone is sourced from PubChem (CID 20549338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).