(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

C25H22F5N3O4S — CID 118019697

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C25H22F5N3O4S/c1-37-20-9-15(8-17(10-20)16-2-7-23(31-13-16)25(28,29)30)12-32-24(34)22-11-19(27)14-33(22)38(35,36)21-5-3-18(26)4-6-21/h2-10,13,19,22H,11-12,14H2,1H3,(H,32,34)/t19-,22+/m1/s1
InChIKeyJNFFYUYSPBYAOR-KNQAVFIVSA-N
MW555.53 g/mol
LogP4.33
Rot. Bonds7

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019697) has the molecular formula C25H22F5N3O4S and a molecular weight of 555.53 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019697
Molecular FormulaC25H22F5N3O4S
Molecular Weight555.53 g/mol
Exact Mass555.13
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C25H22F5N3O4S/c1-37-20-9-15(8-17(10-20)16-2-7-23(31-13-16)25(28,29)30)12-32-24(34)22-11-19(27)14-33(22)38(35,36)21-5-3-18(26)4-6-21/h2-10,13,19,22H,11-12,14H2,1H3,(H,32,34)/t19-,22+/m1/s1
InChIKeyJNFFYUYSPBYAOR-KNQAVFIVSA-N
XLogP4.33
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 118019697) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is JNFFYUYSPBYAOR-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H22F5N3O4S/c1-37-20-9-15(8-17(10-20)16-2-7-23(31-13-16)25(28,29)30)12-32-24(34)22-11-19(27)14-33(22)38(35,36)21-5-3-18(26)4-6-21/h2-10,13,19,22H,11-12,14H2,1H3,(H,32,34)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).