[(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone

C22H24F2N2O4 — CID 99794611

IUPAC[(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](C)N(C(=O)c3ccc(OC)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyAXEACVXVOQJBDU-KBPBESRZSA-N
MW418.44 g/mol
LogP3.36
Rot. Bonds4

About [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone

[(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone (PubChem CID 99794611) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
PubChem CID99794611
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name[(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](C)N(C(=O)c3ccc(OC)cc3F)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyAXEACVXVOQJBDU-KBPBESRZSA-N
XLogP3.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone (CID 99794611) is [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@H](C)N(C(=O)c3ccc(OC)cc3F)[C@@H](C)C2)c(F)c1.
What is the InChIKey of [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The InChIKey is AXEACVXVOQJBDU-KBPBESRZSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
[(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone has a molecular weight of 418.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 99794611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).