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

C23H26ClN3O3 — CID 134361553

IUPAC1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
SMILESCOc1ccc(C2CC(=O)N(CC3CC3)C[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O3/c1-30-19-10-4-16(5-11-19)20-12-22(28)27(13-15-2-3-15)14-21(20)26-23(29)25-18-8-6-17(24)7-9-18/h4-11,15,20-21H,2-3,12-14H2,1H3,(H2,25,26,29)/t20?,21-/m1/s1
InChIKeyDRNMDGQQUPLDBA-BPGUCPLFSA-N
MW427.93 g/mol
LogP4.26
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea (PubChem CID 134361553) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
PubChem CID134361553
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
SMILESCOc1ccc(C2CC(=O)N(CC3CC3)C[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O3/c1-30-19-10-4-16(5-11-19)20-12-22(28)27(13-15-2-3-15)14-21(20)26-23(29)25-18-8-6-17(24)7-9-18/h4-11,15,20-21H,2-3,12-14H2,1H3,(H2,25,26,29)/t20?,21-/m1/s1
InChIKeyDRNMDGQQUPLDBA-BPGUCPLFSA-N
XLogP4.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea (CID 134361553) is 1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea is COc1ccc(C2CC(=O)N(CC3CC3)C[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The InChIKey is DRNMDGQQUPLDBA-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-30-19-10-4-16(5-11-19)20-12-22(28)27(13-15-2-3-15)14-21(20)26-23(29)25-18-8-6-17(24)7-9-18/h4-11,15,20-21H,2-3,12-14H2,1H3,(H2,25,26,29)/t20?,21-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea has a molecular weight of 427.93 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea is sourced from PubChem (CID 134361553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).