2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine

C18H22F4N4O3S — CID 90405099

IUPAC2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](OCCNCC(F)(F)F)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C18H22F4N4O3S/c1-25-10-17(24-12-25)30(27,28)26-8-15(13-2-4-14(19)5-3-13)16(9-26)29-7-6-23-11-18(20,21)22/h2-5,10,12,15-16,23H,6-9,11H2,1H3/t15-,16+/m0/s1
InChIKeyKQIVPDOGMGEXKR-JKSUJKDBSA-N
MW450.46 g/mol
LogP1.88
Rot. Bonds8

About 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine

2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine (PubChem CID 90405099) has the molecular formula C18H22F4N4O3S and a molecular weight of 450.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine
PubChem CID90405099
Molecular FormulaC18H22F4N4O3S
Molecular Weight450.46 g/mol
Exact Mass450.13
IUPAC Name2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](OCCNCC(F)(F)F)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C18H22F4N4O3S/c1-25-10-17(24-12-25)30(27,28)26-8-15(13-2-4-14(19)5-3-13)16(9-26)29-7-6-23-11-18(20,21)22/h2-5,10,12,15-16,23H,6-9,11H2,1H3/t15-,16+/m0/s1
InChIKeyKQIVPDOGMGEXKR-JKSUJKDBSA-N
XLogP1.88
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine (CID 90405099) is 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine is Cn1cnc(S(=O)(=O)N2C[C@@H](OCCNCC(F)(F)F)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine?
The InChIKey is KQIVPDOGMGEXKR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22F4N4O3S/c1-25-10-17(24-12-25)30(27,28)26-8-15(13-2-4-14(19)5-3-13)16(9-26)29-7-6-23-11-18(20,21)22/h2-5,10,12,15-16,23H,6-9,11H2,1H3/t15-,16+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine?
2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine has a molecular weight of 450.46 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine is sourced from PubChem (CID 90405099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).