1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea

C26H26ClN3O3 — CID 129226984

IUPAC1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea
SMILESC[C@]1(NC(=O)Nc2ccc(Cl)cc2)CCCN(c2ccc(-c3ccccc3CO)cc2)C1=O
InChIInChI=1S/C26H26ClN3O3/c1-26(29-25(33)28-21-11-9-20(27)10-12-21)15-4-16-30(24(26)32)22-13-7-18(8-14-22)23-6-3-2-5-19(23)17-31/h2-3,5-14,31H,4,15-17H2,1H3,(H2,28,29,33)/t26-/m0/s1
InChIKeyNOZYFMNIHMWPNP-SANMLTNESA-N
MW463.97 g/mol
LogP5.21
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea (PubChem CID 129226984) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea
PubChem CID129226984
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea
SMILESC[C@]1(NC(=O)Nc2ccc(Cl)cc2)CCCN(c2ccc(-c3ccccc3CO)cc2)C1=O
InChIInChI=1S/C26H26ClN3O3/c1-26(29-25(33)28-21-11-9-20(27)10-12-21)15-4-16-30(24(26)32)22-13-7-18(8-14-22)23-6-3-2-5-19(23)17-31/h2-3,5-14,31H,4,15-17H2,1H3,(H2,28,29,33)/t26-/m0/s1
InChIKeyNOZYFMNIHMWPNP-SANMLTNESA-N
XLogP5.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3S)-3-[(4-chlorophenyl)carbamoylamino]-3-methyl-2-oxopiperidin-1-yl]phenyl]benzamide
CID 129227000
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CID 129226953
3,3-dichloro-1-(4-chlorophenyl)piperidin-2-one
CID 134094956
1-(4-chlorophenyl)-3-[(3R)-1-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea
CID 152909543
N-[(2-chlorophenyl)methyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679209
1-[[2-(4-chlorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110923275
1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123573415
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11260412
1-(4-chlorophenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 27869101
1-N-(4-chlorophenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 53117346
1-[(4-fluoro-3-methylphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 47032927
(3R)-1-N-(4-chlorophenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 95087961

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea (CID 129226984) is 1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea is C[C@]1(NC(=O)Nc2ccc(Cl)cc2)CCCN(c2ccc(-c3ccccc3CO)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea?
The InChIKey is NOZYFMNIHMWPNP-SANMLTNESA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-26(29-25(33)28-21-11-9-20(27)10-12-21)15-4-16-30(24(26)32)22-13-7-18(8-14-22)23-6-3-2-5-19(23)17-31/h2-3,5-14,31H,4,15-17H2,1H3,(H2,28,29,33)/t26-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3S)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea has a molecular weight of 463.97 g/mol, XLogP of 5.21, 5 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)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 129226984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).