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

C19H19ClFN3O3 — CID 134361253

IUPAC1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
SMILESCOc1ccc(C2CC(=O)NC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H19ClFN3O3/c1-27-13-6-7-14(16(21)8-13)15-9-18(25)22-10-17(15)24-19(26)23-12-4-2-11(20)3-5-12/h2-8,15,17H,9-10H2,1H3,(H,22,25)(H2,23,24,26)/t15?,17-/m1/s1
InChIKeyXBAKLTWMOBXZLQ-OMOCHNIRSA-N
MW391.83 g/mol
LogP3.28
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea (PubChem CID 134361253) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
PubChem CID134361253
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC Name1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
SMILESCOc1ccc(C2CC(=O)NC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C19H19ClFN3O3/c1-27-13-6-7-14(16(21)8-13)15-9-18(25)22-10-17(15)24-19(26)23-12-4-2-11(20)3-5-12/h2-8,15,17H,9-10H2,1H3,(H,22,25)(H2,23,24,26)/t15?,17-/m1/s1
InChIKeyXBAKLTWMOBXZLQ-OMOCHNIRSA-N
XLogP3.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]carbamic acid
CID 134347497
1-(4-chlorophenyl)-3-[5-(2-fluoro-4-methoxyphenyl)-1-methyl-2-oxopiperidin-4-yl]urea
CID 139475778
1-(4-chlorophenyl)-3-[5-(2-fluoro-4-methoxyphenyl)-1-(2-methoxyethyl)-2-oxopiperidin-4-yl]urea;ethane
CID 153340077
1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
CID 134347569
1-(4-methoxyphenyl)-3-(5-oxopyrrolidin-3-yl)urea
CID 75523060
1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347434
1-(4-chlorophenyl)-3-[(3R,4R)-3-(4-methoxyphenyl)piperidin-4-yl]urea
CID 159900730
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 122582962
1-[(3R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 126669211
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943
1-[(4R)-1,5-bis(4-methoxyphenyl)-2-oxopiperidin-4-yl]-3-(4-chlorophenyl)urea
CID 139475787
1-(3,4-difluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583121

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea (CID 134361253) is 1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea is COc1ccc(C2CC(=O)NC[C@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The InChIKey is XBAKLTWMOBXZLQ-OMOCHNIRSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c1-27-13-6-7-14(16(21)8-13)15-9-18(25)22-10-17(15)24-19(26)23-12-4-2-11(20)3-5-12/h2-8,15,17H,9-10H2,1H3,(H,22,25)(H2,23,24,26)/t15?,17-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3S)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea has a molecular weight of 391.83 g/mol, XLogP of 3.28, 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)-4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea is sourced from PubChem (CID 134361253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).