(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C21H19F5N4O3S — CID 90405436

IUPAC(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19F5N4O3S/c1-29-11-20(27-12-29)34(31,32)30-9-16(13-2-4-14(22)5-3-13)18(10-30)28-15-6-7-17(23)19(8-15)33-21(24,25)26/h2-8,11-12,16,18,28H,9-10H2,1H3/t16-,18+/m1/s1
InChIKeyVHWZAEAAVMQXTN-AEFFLSMTSA-N
MW502.47 g/mol
LogP3.87
Rot. Bonds6

About (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405436) has the molecular formula C21H19F5N4O3S and a molecular weight of 502.47 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90405436
Molecular FormulaC21H19F5N4O3S
Molecular Weight502.47 g/mol
Exact Mass502.11
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19F5N4O3S/c1-29-11-20(27-12-29)34(31,32)30-9-16(13-2-4-14(22)5-3-13)18(10-30)28-15-6-7-17(23)19(8-15)33-21(24,25)26/h2-8,11-12,16,18,28H,9-10H2,1H3/t16-,18+/m1/s1
InChIKeyVHWZAEAAVMQXTN-AEFFLSMTSA-N
XLogP3.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.87
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)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405436) is (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is VHWZAEAAVMQXTN-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H19F5N4O3S/c1-29-11-20(27-12-29)34(31,32)30-9-16(13-2-4-14(22)5-3-13)18(10-30)28-15-6-7-17(23)19(8-15)33-21(24,25)26/h2-8,11-12,16,18,28H,9-10H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 502.47 g/mol, XLogP of 3.87, 6 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)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).