1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one

C26H23F5N2O4S — CID 146756335

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
SMILESCOc1cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C26H23F5N2O4S/c1-37-21-11-16(10-18(12-21)17-3-9-25(32-14-17)26(29,30)31)2-8-24(34)23-13-20(28)15-33(23)38(35,36)22-6-4-19(27)5-7-22/h3-7,9-12,14,20,23H,2,8,13,15H2,1H3/t20-,23+/m1/s1
InChIKeyROLWEWBBWNAHPW-OFNKIYASSA-N
MW554.54 g/mol
LogP5.22
Rot. Bonds8

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one (PubChem CID 146756335) has the molecular formula C26H23F5N2O4S and a molecular weight of 554.54 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
PubChem CID146756335
Molecular FormulaC26H23F5N2O4S
Molecular Weight554.54 g/mol
Exact Mass554.13
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
SMILESCOc1cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C26H23F5N2O4S/c1-37-21-11-16(10-18(12-21)17-3-9-25(32-14-17)26(29,30)31)2-8-24(34)23-13-20(28)15-33(23)38(35,36)22-6-4-19(27)5-7-22/h3-7,9-12,14,20,23H,2,8,13,15H2,1H3/t20-,23+/m1/s1
InChIKeyROLWEWBBWNAHPW-OFNKIYASSA-N
XLogP5.22
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one (CID 146756335) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one is COc1cc(CCC(=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 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?
The InChIKey is ROLWEWBBWNAHPW-OFNKIYASSA-N. The full InChI is InChI=1S/C26H23F5N2O4S/c1-37-21-11-16(10-18(12-21)17-3-9-25(32-14-17)26(29,30)31)2-8-24(34)23-13-20(28)15-33(23)38(35,36)22-6-4-19(27)5-7-22/h3-7,9-12,14,20,23H,2,8,13,15H2,1H3/t20-,23+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one has a molecular weight of 554.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one is sourced from PubChem (CID 146756335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).