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

C22H22F4N4O3S — CID 90404551

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OCC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F4N4O3S/c1-29-12-21(27-14-29)34(31,32)30-10-19(15-5-7-16(23)8-6-15)20(11-30)28-17-3-2-4-18(9-17)33-13-22(24,25)26/h2-9,12,14,19-20,28H,10-11,13H2,1H3/t19-,20+/m1/s1
InChIKeyPZWKOFGVFHWMER-UXHICEINSA-N
MW498.50 g/mol
LogP3.77
Rot. Bonds7

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

(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine (PubChem CID 90404551) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine
PubChem CID90404551
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OCC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F4N4O3S/c1-29-12-21(27-14-29)34(31,32)30-10-19(15-5-7-16(23)8-6-15)20(11-30)28-17-3-2-4-18(9-17)33-13-22(24,25)26/h2-9,12,14,19-20,28H,10-11,13H2,1H3/t19-,20+/m1/s1
InChIKeyPZWKOFGVFHWMER-UXHICEINSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine (CID 90404551) is (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OCC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
The InChIKey is PZWKOFGVFHWMER-UXHICEINSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-29-12-21(27-14-29)34(31,32)30-10-19(15-5-7-16(23)8-6-15)20(11-30)28-17-3-2-4-18(9-17)33-13-22(24,25)26/h2-9,12,14,19-20,28H,10-11,13H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine?
(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine has a molecular weight of 498.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90404551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).