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

C22H22F4N4O2S — CID 90405768

IUPACN-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@H](CNc3cccc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F4N4O2S/c1-29-13-21(28-14-29)33(31,32)30-11-16(20(12-30)15-5-7-18(23)8-6-15)10-27-19-4-2-3-17(9-19)22(24,25)26/h2-9,13-14,16,20,27H,10-12H2,1H3/t16-,20+/m0/s1
InChIKeyAYQDTIJKXCGSQV-OXJNMPFZSA-N
MW482.50 g/mol
LogP4.09
Rot. Bonds6

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

N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 90405768) has the molecular formula C22H22F4N4O2S and a molecular weight of 482.50 g/mol. Its IUPAC name is N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID90405768
Molecular FormulaC22H22F4N4O2S
Molecular Weight482.50 g/mol
Exact Mass482.14
IUPAC NameN-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@H](CNc3cccc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F4N4O2S/c1-29-13-21(28-14-29)33(31,32)30-11-16(20(12-30)15-5-7-18(23)8-6-15)10-27-19-4-2-3-17(9-19)22(24,25)26/h2-9,13-14,16,20,27H,10-12H2,1H3/t16-,20+/m0/s1
InChIKeyAYQDTIJKXCGSQV-OXJNMPFZSA-N
XLogP4.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)aniline?
The IUPAC name of N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline (CID 90405768) is N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline is Cn1cnc(S(=O)(=O)N2C[C@H](CNc3cccc(C(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-(trifluoromethyl)aniline?
The InChIKey is AYQDTIJKXCGSQV-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H22F4N4O2S/c1-29-13-21(28-14-29)33(31,32)30-11-16(20(12-30)15-5-7-18(23)8-6-15)10-27-19-4-2-3-17(9-19)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-(trifluoromethyl)aniline?
N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 482.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(trifluoromethyl)aniline is sourced from PubChem (CID 90405768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).