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

C21H21F3N4O2S — CID 90405122

IUPAC(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(C(F)(F)F)cc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21F3N4O2S/c1-27-13-20(25-14-27)31(29,30)28-11-18(15-5-3-2-4-6-15)19(12-28)26-17-9-7-16(8-10-17)21(22,23)24/h2-10,13-14,18-19,26H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyAUYWGYYUXOICEA-RBUKOAKNSA-N
MW450.49 g/mol
LogP3.71
Rot. Bonds5

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

(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90405122) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90405122
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(C(F)(F)F)cc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21F3N4O2S/c1-27-13-20(25-14-27)31(29,30)28-11-18(15-5-3-2-4-6-15)19(12-28)26-17-9-7-16(8-10-17)21(22,23)24/h2-10,13-14,18-19,26H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyAUYWGYYUXOICEA-RBUKOAKNSA-N
XLogP3.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90405122) is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(C(F)(F)F)cc3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is AUYWGYYUXOICEA-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-27-13-20(25-14-27)31(29,30)28-11-18(15-5-3-2-4-6-15)19(12-28)26-17-9-7-16(8-10-17)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-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 450.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).