1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

C29H46ClN5O4S — CID 69447947

IUPAC1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
SMILESCN(C)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C29H46ClN5O4S/c1-32(2)29(37)35(25-7-5-4-6-8-25)26-15-17-33(18-16-26)28(36)27(21-22-9-11-23(30)12-10-22)31-24-13-19-34(20-14-24)40(3,38)39/h9-12,24-27,31H,4-8,13-21H2,1-3H3/t27-/m1/s1
InChIKeyIUMNWFPSUPIVLQ-HHHXNRCGSA-N
MW596.24 g/mol
LogP3.57
Rot. Bonds8

About 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea

1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (PubChem CID 69447947) has the molecular formula C29H46ClN5O4S and a molecular weight of 596.24 g/mol. Its IUPAC name is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.

Molecular Properties

Compound Name1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
PubChem CID69447947
Molecular FormulaC29H46ClN5O4S
Molecular Weight596.24 g/mol
Exact Mass595.30
IUPAC Name1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
SMILESCN(C)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C29H46ClN5O4S/c1-32(2)29(37)35(25-7-5-4-6-8-25)26-15-17-33(18-16-26)28(36)27(21-22-9-11-23(30)12-10-22)31-24-13-19-34(20-14-24)40(3,38)39/h9-12,24-27,31H,4-8,13-21H2,1-3H3/t27-/m1/s1
InChIKeyIUMNWFPSUPIVLQ-HHHXNRCGSA-N
XLogP3.57
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.24
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?
The IUPAC name of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea (CID 69447947) is 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea.
What is the SMILES notation for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?
The canonical SMILES for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is CN(C)C(=O)N(C1CCCCC1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?
The InChIKey is IUMNWFPSUPIVLQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H46ClN5O4S/c1-32(2)29(37)35(25-7-5-4-6-8-25)26-15-17-33(18-16-26)28(36)27(21-22-9-11-23(30)12-10-22)31-24-13-19-34(20-14-24)40(3,38)39/h9-12,24-27,31H,4-8,13-21H2,1-3H3/t27-/m1/s1.
What are the key properties of 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea?
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea has a molecular weight of 596.24 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea is sourced from PubChem (CID 69447947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).