4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one

C27H30F3NO3 — CID 160911929

IUPAC4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
SMILESCCC(=O)c1cc(C(=O)CCCC2CCNCC2(F)F)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C27H30F3NO3/c1-2-22(32)20-13-18(23(33)10-6-9-19-11-12-31-16-27(19,29)30)14-21-25(17-7-4-3-5-8-17)24(15-28)34-26(20)21/h3-5,7-8,13-14,19,24-25,31H,2,6,9-12,15-16H2,1H3/t19?,24-,25+/m1/s1
InChIKeySQXBWJNPKXFTEC-CFAJLAAASA-N
MW473.54 g/mol
LogP5.74
Rot. Bonds9

About 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one

4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one (PubChem CID 160911929) has the molecular formula C27H30F3NO3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
PubChem CID160911929
Molecular FormulaC27H30F3NO3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one
SMILESCCC(=O)c1cc(C(=O)CCCC2CCNCC2(F)F)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIInChI=1S/C27H30F3NO3/c1-2-22(32)20-13-18(23(33)10-6-9-19-11-12-31-16-27(19,29)30)14-21-25(17-7-4-3-5-8-17)24(15-28)34-26(20)21/h3-5,7-8,13-14,19,24-25,31H,2,6,9-12,15-16H2,1H3/t19?,24-,25+/m1/s1
InChIKeySQXBWJNPKXFTEC-CFAJLAAASA-N
XLogP5.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one?
The IUPAC name of 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one (CID 160911929) is 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one.
What is the SMILES notation for 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one?
The canonical SMILES for 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one is CCC(=O)c1cc(C(=O)CCCC2CCNCC2(F)F)cc2c1O[C@H](CF)[C@H]2c1ccccc1.
What is the InChIKey of 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one?
The InChIKey is SQXBWJNPKXFTEC-CFAJLAAASA-N. The full InChI is InChI=1S/C27H30F3NO3/c1-2-22(32)20-13-18(23(33)10-6-9-19-11-12-31-16-27(19,29)30)14-21-25(17-7-4-3-5-8-17)24(15-28)34-26(20)21/h3-5,7-8,13-14,19,24-25,31H,2,6,9-12,15-16H2,1H3/t19?,24-,25+/m1/s1.
What are the key properties of 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one?
4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one has a molecular weight of 473.54 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-4-yl)-1-[(2S,3S)-2-(fluoromethyl)-3-phenyl-7-propanoyl-2,3-dihydro-1-benzofuran-5-yl]butan-1-one is sourced from PubChem (CID 160911929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).