1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea

C24H29ClN4O3 — CID 154971641

IUPAC1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCOC[C@@H]1CCCN1c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C24H29ClN4O3/c1-32-16-21-4-2-14-28(21)19-10-12-20(13-11-19)29-15-3-5-22(23(29)30)27-24(31)26-18-8-6-17(25)7-9-18/h6-13,21-22H,2-5,14-16H2,1H3,(H2,26,27,31)/t21-,22+/m0/s1
InChIKeyUWVBVSMFAREAFX-FCHUYYIVSA-N
MW456.97 g/mol
LogP4.27
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea

1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 154971641) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID154971641
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCOC[C@@H]1CCCN1c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C24H29ClN4O3/c1-32-16-21-4-2-14-28(21)19-10-12-20(13-11-19)29-15-3-5-22(23(29)30)27-24(31)26-18-8-6-17(25)7-9-18/h6-13,21-22H,2-5,14-16H2,1H3,(H2,26,27,31)/t21-,22+/m0/s1
InChIKeyUWVBVSMFAREAFX-FCHUYYIVSA-N
XLogP4.27
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea (CID 154971641) is 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea is COC[C@@H]1CCCN1c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is UWVBVSMFAREAFX-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-32-16-21-4-2-14-28(21)19-10-12-20(13-11-19)29-15-3-5-22(23(29)30)27-24(31)26-18-8-6-17(25)7-9-18/h6-13,21-22H,2-5,14-16H2,1H3,(H2,26,27,31)/t21-,22+/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 456.97 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3R)-1-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 154971641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).