N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

C22H20F4N4O3S — CID 90407003

IUPACN-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H20F4N4O3S/c1-29-12-20(27-13-29)34(32,33)30-10-18(14-4-8-17(23)9-5-14)19(11-30)28-21(31)15-2-6-16(7-3-15)22(24,25)26/h2-9,12-13,18-19H,10-11H2,1H3,(H,28,31)/t18-,19+/m0/s1
InChIKeyMCGKCTMMSDKNDA-RBUKOAKNSA-N
MW496.49 g/mol
LogP3.16
Rot. Bonds5

About N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 90407003) has the molecular formula C22H20F4N4O3S and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID90407003
Molecular FormulaC22H20F4N4O3S
Molecular Weight496.49 g/mol
Exact Mass496.12
IUPAC NameN-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H20F4N4O3S/c1-29-12-20(27-13-29)34(32,33)30-10-18(14-4-8-17(23)9-5-14)19(11-30)28-21(31)15-2-6-16(7-3-15)22(24,25)26/h2-9,12-13,18-19H,10-11H2,1H3,(H,28,31)/t18-,19+/m0/s1
InChIKeyMCGKCTMMSDKNDA-RBUKOAKNSA-N
XLogP3.16
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide (CID 90407003) is N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is Cn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is MCGKCTMMSDKNDA-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H20F4N4O3S/c1-29-12-20(27-13-29)34(32,33)30-10-18(14-4-8-17(23)9-5-14)19(11-30)28-21(31)15-2-6-16(7-3-15)22(24,25)26/h2-9,12-13,18-19H,10-11H2,1H3,(H,28,31)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide?
N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 496.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90407003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).