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

C21H21F3N4O3S — CID 90404837

IUPAC(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21F3N4O3S/c1-27-13-20(25-14-27)32(29,30)28-11-18(15-6-3-2-4-7-15)19(12-28)26-16-8-5-9-17(10-16)31-21(22,23)24/h2-10,13-14,18-19,26H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyNGSBRTBPUWROLG-RBUKOAKNSA-N
MW466.49 g/mol
LogP3.59
Rot. Bonds6

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

(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90404837) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90404837
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21F3N4O3S/c1-27-13-20(25-14-27)32(29,30)28-11-18(15-6-3-2-4-7-15)19(12-28)26-16-8-5-9-17(10-16)31-21(22,23)24/h2-10,13-14,18-19,26H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyNGSBRTBPUWROLG-RBUKOAKNSA-N
XLogP3.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine (CID 90404837) is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(OC(F)(F)F)c3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is NGSBRTBPUWROLG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-27-13-20(25-14-27)32(29,30)28-11-18(15-6-3-2-4-7-15)19(12-28)26-16-8-5-9-17(10-16)31-21(22,23)24/h2-10,13-14,18-19,26H,11-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine?
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 466.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90404837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).