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

C20H18F5N5O2S — CID 90405529

IUPAC(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)nn1
InChIInChI=1S/C20H18F5N5O2S/c1-29-11-19(27-28-29)33(31,32)30-9-15(12-2-4-13(21)5-3-12)18(10-30)26-14-6-7-17(22)16(8-14)20(23,24)25/h2-8,11,15,18,26H,9-10H2,1H3/t15-,18+/m1/s1
InChIKeyNMIDNEFOBSJZBW-QAPCUYQASA-N
MW487.45 g/mol
LogP3.38
Rot. Bonds5

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

(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405529) has the molecular formula C20H18F5N5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90405529
Molecular FormulaC20H18F5N5O2S
Molecular Weight487.45 g/mol
Exact Mass487.11
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)nn1
InChIInChI=1S/C20H18F5N5O2S/c1-29-11-19(27-28-29)33(31,32)30-9-15(12-2-4-13(21)5-3-12)18(10-30)26-14-6-7-17(22)16(8-14)20(23,24)25/h2-8,11,15,18,26H,9-10H2,1H3/t15-,18+/m1/s1
InChIKeyNMIDNEFOBSJZBW-QAPCUYQASA-N
XLogP3.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9656955, Example 839
CID 90404674
US9656955, Example 842
CID 90405494
US9656955, Example 841
CID 90406480
US9656955, Example 483
CID 90405101
US9656955, Example 516
CID 90406590
US9656955, Example 476
CID 90406931
US9656955, Example 502
CID 90407191
US9656955, Example 475
CID 90407216
4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947086
4-amino-N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947087
US9656955, Example 479
CID 90405115
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-3-fluoro-4-(triazol-1-yl)benzenesulfonamide
CID 68946634

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405529) is (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)nn1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is NMIDNEFOBSJZBW-QAPCUYQASA-N. The full InChI is InChI=1S/C20H18F5N5O2S/c1-29-11-19(27-28-29)33(31,32)30-9-15(12-2-4-13(21)5-3-12)18(10-30)26-14-6-7-17(22)16(8-14)20(23,24)25/h2-8,11,15,18,26H,9-10H2,1H3/t15-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 487.45 g/mol, XLogP of 3.38, 5 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-(trifluoromethyl)phenyl]-1-(1-methyltriazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).