1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea

C25H23F2N3O4 — CID 134347548

IUPAC1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea
SMILESCOc1cc(F)c([C@@H]2CC(=O)NC[C@H]2NC(=O)Nc2ccc(Oc3ccccc3)cc2)c(F)c1
InChIInChI=1S/C25H23F2N3O4/c1-33-18-11-20(26)24(21(27)12-18)19-13-23(31)28-14-22(19)30-25(32)29-15-7-9-17(10-8-15)34-16-5-3-2-4-6-16/h2-12,19,22H,13-14H2,1H3,(H,28,31)(H2,29,30,32)/t19-,22-/m1/s1
InChIKeyRIGKTJGDRNQHHY-DENIHFKCSA-N
MW467.47 g/mol
LogP4.56
Rot. Bonds6

About 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea

1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 134347548) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea
PubChem CID134347548
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Name1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea
SMILESCOc1cc(F)c([C@@H]2CC(=O)NC[C@H]2NC(=O)Nc2ccc(Oc3ccccc3)cc2)c(F)c1
InChIInChI=1S/C25H23F2N3O4/c1-33-18-11-20(26)24(21(27)12-18)19-13-23(31)28-14-22(19)30-25(32)29-15-7-9-17(10-8-15)34-16-5-3-2-4-6-16/h2-12,19,22H,13-14H2,1H3,(H,28,31)(H2,29,30,32)/t19-,22-/m1/s1
InChIKeyRIGKTJGDRNQHHY-DENIHFKCSA-N
XLogP4.56
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea (CID 134347548) is 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea is COc1cc(F)c([C@@H]2CC(=O)NC[C@H]2NC(=O)Nc2ccc(Oc3ccccc3)cc2)c(F)c1.
What is the InChIKey of 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is RIGKTJGDRNQHHY-DENIHFKCSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-33-18-11-20(26)24(21(27)12-18)19-13-23(31)28-14-22(19)30-25(32)29-15-7-9-17(10-8-15)34-16-5-3-2-4-6-16/h2-12,19,22H,13-14H2,1H3,(H,28,31)(H2,29,30,32)/t19-,22-/m1/s1.
What are the key properties of 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea?
1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 467.47 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 134347548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).