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

C19H18ClF2N3O3 — CID 134347526

IUPAC1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CC(=O)NC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H18ClF2N3O3/c1-28-12-6-14(21)18(15(22)7-12)13-8-17(26)23-9-16(13)25-19(27)24-11-4-2-10(20)3-5-11/h2-7,13,16H,8-9H2,1H3,(H,23,26)(H2,24,25,27)/t13-,16-/m1/s1
InChIKeyRVKWNMIEOCBZOY-CZUORRHYSA-N
MW409.82 g/mol
LogP3.42
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea (PubChem CID 134347526) has the molecular formula C19H18ClF2N3O3 and a molecular weight of 409.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
PubChem CID134347526
Molecular FormulaC19H18ClF2N3O3
Molecular Weight409.82 g/mol
Exact Mass409.10
IUPAC Name1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
SMILESCOc1cc(F)c([C@@H]2CC(=O)NC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H18ClF2N3O3/c1-28-12-6-14(21)18(15(22)7-12)13-8-17(26)23-9-16(13)25-19(27)24-11-4-2-10(20)3-5-11/h2-7,13,16H,8-9H2,1H3,(H,23,26)(H2,24,25,27)/t13-,16-/m1/s1
InChIKeyRVKWNMIEOCBZOY-CZUORRHYSA-N
XLogP3.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea with MolForge

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Related Compounds

Bms-986235
CID 122583088
AG-26
CID 727787
1-(4-chloro-3-hydroxyphenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 118132792
1-[(3S,4R)-4-(3-fluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132817
1-(4-chlorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 118132864
1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 118132866
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3-fluorophenyl)urea
CID 118132868
1-[(3S,4R)-4-(2,5-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132901
1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122582941
1-(4-Chlorophenyl)-3-[4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122582974
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(3,4-difluorophenyl)urea
CID 122582993
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122583076

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea (CID 134347526) is 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea is COc1cc(F)c([C@@H]2CC(=O)NC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The InChIKey is RVKWNMIEOCBZOY-CZUORRHYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O3/c1-28-12-6-14(21)18(15(22)7-12)13-8-17(26)23-9-16(13)25-19(27)24-11-4-2-10(20)3-5-11/h2-7,13,16H,8-9H2,1H3,(H,23,26)(H2,24,25,27)/t13-,16-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea has a molecular weight of 409.82 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea is sourced from PubChem (CID 134347526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).