1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one

C18H15Cl2F4N3O3S — CID 158719665

IUPAC1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cnc(Cl)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H15Cl2F4N3O3S/c19-13-7-10(21)1-2-15(13)31(29,30)11-4-6-27(9-11)16-12(8-25-17(20)26-16)14(28)3-5-18(22,23)24/h1-2,7-8,11H,3-6,9H2/t11-/m0/s1
InChIKeyIJTGFCMBGIAVAQ-NSHDSACASA-N
MW500.30 g/mol
LogP4.50
Rot. Bonds6

About 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one

1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 158719665) has the molecular formula C18H15Cl2F4N3O3S and a molecular weight of 500.30 g/mol. Its IUPAC name is 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one
PubChem CID158719665
Molecular FormulaC18H15Cl2F4N3O3S
Molecular Weight500.30 g/mol
Exact Mass499.01
IUPAC Name1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cnc(Cl)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H15Cl2F4N3O3S/c19-13-7-10(21)1-2-15(13)31(29,30)11-4-6-27(9-11)16-12(8-25-17(20)26-16)14(28)3-5-18(22,23)24/h1-2,7-8,11H,3-6,9H2/t11-/m0/s1
InChIKeyIJTGFCMBGIAVAQ-NSHDSACASA-N
XLogP4.50
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one (CID 158719665) is 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1cnc(Cl)nc1N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is IJTGFCMBGIAVAQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H15Cl2F4N3O3S/c19-13-7-10(21)1-2-15(13)31(29,30)11-4-6-27(9-11)16-12(8-25-17(20)26-16)14(28)3-5-18(22,23)24/h1-2,7-8,11H,3-6,9H2/t11-/m0/s1.
What are the key properties of 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one?
1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 500.30 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 158719665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).