5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile

C22H20F3N5O3S — CID 90406717

IUPAC5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(OC(F)(F)F)c(C#N)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H20F3N5O3S/c1-29-13-21(27-14-29)34(31,32)30-11-18(15-5-3-2-4-6-15)19(12-30)28-17-7-8-20(16(9-17)10-26)33-22(23,24)25/h2-9,13-14,18-19,28H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyQOSUHJSGWZFGPZ-RBUKOAKNSA-N
MW491.50 g/mol
LogP3.46
Rot. Bonds6

About 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile

5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile (PubChem CID 90406717) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile
PubChem CID90406717
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(OC(F)(F)F)c(C#N)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H20F3N5O3S/c1-29-13-21(27-14-29)34(31,32)30-11-18(15-5-3-2-4-6-15)19(12-30)28-17-7-8-20(16(9-17)10-26)33-22(23,24)25/h2-9,13-14,18-19,28H,11-12H2,1H3/t18-,19+/m0/s1
InChIKeyQOSUHJSGWZFGPZ-RBUKOAKNSA-N
XLogP3.46
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile (CID 90406717) is 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(OC(F)(F)F)c(C#N)c3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is QOSUHJSGWZFGPZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-29-13-21(27-14-29)34(31,32)30-11-18(15-5-3-2-4-6-15)19(12-30)28-17-7-8-20(16(9-17)10-26)33-22(23,24)25/h2-9,13-14,18-19,28H,11-12H2,1H3/t18-,19+/m0/s1.
What are the key properties of 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile?
5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 491.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 90406717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).