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

C20H19F4N5O2S — CID 90404674

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2C[C@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)nn1
InChIInChI=1S/C20H19F4N5O2S/c1-28-12-19(26-27-28)32(30,31)29-10-17(13-5-7-15(21)8-6-13)18(11-29)25-16-4-2-3-14(9-16)20(22,23)24/h2-9,12,17-18,25H,10-11H2,1H3/t17-,18+/m1/s1
InChIKeyUSFKPDRZPFPFBV-MSOLQXFVSA-N
MW469.46 g/mol
LogP3.24
Rot. Bonds5

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

(3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90404674) has the molecular formula C20H19F4N5O2S and a molecular weight of 469.46 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90404674
Molecular FormulaC20H19F4N5O2S
Molecular Weight469.46 g/mol
Exact Mass469.12
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cc(S(=O)(=O)N2C[C@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)nn1
InChIInChI=1S/C20H19F4N5O2S/c1-28-12-19(26-27-28)32(30,31)29-10-17(13-5-7-15(21)8-6-13)18(11-29)25-16-4-2-3-14(9-16)20(22,23)24/h2-9,12,17-18,25H,10-11H2,1H3/t17-,18+/m1/s1
InChIKeyUSFKPDRZPFPFBV-MSOLQXFVSA-N
XLogP3.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.24
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-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90404674) is (3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Cn1cc(S(=O)(=O)N2C[C@H](Nc3cccc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)nn1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is USFKPDRZPFPFBV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H19F4N5O2S/c1-28-12-19(26-27-28)32(30,31)29-10-17(13-5-7-15(21)8-6-13)18(11-29)25-16-4-2-3-14(9-16)20(22,23)24/h2-9,12,17-18,25H,10-11H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3R,4S)-4-(4-fluorophenyl)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 469.46 g/mol, XLogP of 3.24, 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)-1-(1-methyltriazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90404674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).