N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline

C22H22F4N4O3S — CID 90405929

IUPACN-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@H](CNc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F4N4O3S/c1-29-13-21(28-14-29)34(31,32)30-11-16(20(12-30)15-5-7-17(23)8-6-15)10-27-18-3-2-4-19(9-18)33-22(24,25)26/h2-9,13-14,16,20,27H,10-12H2,1H3/t16-,20+/m0/s1
InChIKeyZIWBCNQHYZNYNI-OXJNMPFZSA-N
MW498.50 g/mol
LogP3.97
Rot. Bonds7

About N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline

N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline (PubChem CID 90405929) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
PubChem CID90405929
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC NameN-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@H](CNc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F4N4O3S/c1-29-13-21(28-14-29)34(31,32)30-11-16(20(12-30)15-5-7-17(23)8-6-15)10-27-18-3-2-4-19(9-18)33-22(24,25)26/h2-9,13-14,16,20,27H,10-12H2,1H3/t16-,20+/m0/s1
InChIKeyZIWBCNQHYZNYNI-OXJNMPFZSA-N
XLogP3.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline?
The IUPAC name of N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline (CID 90405929) is N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline is Cn1cnc(S(=O)(=O)N2C[C@H](CNc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline?
The InChIKey is ZIWBCNQHYZNYNI-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-29-13-21(28-14-29)34(31,32)30-11-16(20(12-30)15-5-7-17(23)8-6-15)10-27-18-3-2-4-19(9-18)33-22(24,25)26/h2-9,13-14,16,20,27H,10-12H2,1H3/t16-,20+/m0/s1.
What are the key properties of N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline?
N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline has a molecular weight of 498.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 90405929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).