(3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C21H20ClF3N4O2S — CID 90404258

IUPAC(3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C21H20ClF3N4O2S/c1-28-12-20(26-13-28)32(30,31)29-10-17(16-7-2-3-8-18(16)22)19(11-29)27-15-6-4-5-14(9-15)21(23,24)25/h2-9,12-13,17,19,27H,10-11H2,1H3/t17-,19+/m0/s1
InChIKeySYSIBGSPMBCDJZ-PKOBYXMFSA-N
MW484.93 g/mol
LogP4.36
Rot. Bonds5

About (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

(3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90404258) has the molecular formula C21H20ClF3N4O2S and a molecular weight of 484.93 g/mol. Its IUPAC name is (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90404258
Molecular FormulaC21H20ClF3N4O2S
Molecular Weight484.93 g/mol
Exact Mass484.09
IUPAC Name(3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C21H20ClF3N4O2S/c1-28-12-20(26-13-28)32(30,31)29-10-17(16-7-2-3-8-18(16)22)19(11-29)27-15-6-4-5-14(9-15)21(23,24)25/h2-9,12-13,17,19,27H,10-11H2,1H3/t17-,19+/m0/s1
InChIKeySYSIBGSPMBCDJZ-PKOBYXMFSA-N
XLogP4.36
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.93
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90404258) is (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(C(F)(F)F)c3)[C@H](c3ccccc3Cl)C2)c1.
What is the InChIKey of (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is SYSIBGSPMBCDJZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2S/c1-28-12-20(26-13-28)32(30,31)29-10-17(16-7-2-3-8-18(16)22)19(11-29)27-15-6-4-5-14(9-15)21(23,24)25/h2-9,12-13,17,19,27H,10-11H2,1H3/t17-,19+/m0/s1.
What are the key properties of (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 484.93 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90404258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).