(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine

C18H23F3N4O2S — CID 90405558

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCCCC(F)(F)F)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C18H23F3N4O2S/c1-24-12-17(23-13-24)28(26,27)25-10-15(14-6-3-2-4-7-14)16(11-25)22-9-5-8-18(19,20)21/h2-4,6-7,12-13,15-16,22H,5,8-11H2,1H3/t15-,16+/m1/s1
InChIKeyMUHSBXJAQIPQEB-CVEARBPZSA-N
MW416.47 g/mol
LogP2.51
Rot. Bonds7

About (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine (PubChem CID 90405558) has the molecular formula C18H23F3N4O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine
PubChem CID90405558
Molecular FormulaC18H23F3N4O2S
Molecular Weight416.47 g/mol
Exact Mass416.15
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCCCC(F)(F)F)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C18H23F3N4O2S/c1-24-12-17(23-13-24)28(26,27)25-10-15(14-6-3-2-4-7-14)16(11-25)22-9-5-8-18(19,20)21/h2-4,6-7,12-13,15-16,22H,5,8-11H2,1H3/t15-,16+/m1/s1
InChIKeyMUHSBXJAQIPQEB-CVEARBPZSA-N
XLogP2.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine (CID 90405558) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCCCC(F)(F)F)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine?
The InChIKey is MUHSBXJAQIPQEB-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23F3N4O2S/c1-24-12-17(23-13-24)28(26,27)25-10-15(14-6-3-2-4-7-14)16(11-25)22-9-5-8-18(19,20)21/h2-4,6-7,12-13,15-16,22H,5,8-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine has a molecular weight of 416.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(4,4,4-trifluorobutyl)pyrrolidin-3-amine is sourced from PubChem (CID 90405558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).