4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid

C33H44ClN5O4 — CID 72712158

IUPAC4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCC(C(=O)O)CC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C33H44ClN5O4/c1-21-19-29(34)36-23(3)30(21)31(40)35-16-13-22(2)37-17-14-27(15-18-37)39-28(24-7-5-4-6-8-24)20-38(33(39)43)26-11-9-25(10-12-26)32(41)42/h4-8,19,22,25-28H,9-18,20H2,1-3H3,(H,35,40)(H,41,42)/t22?,25?,26?,28-/m0/s1
InChIKeyNYXVTYVDAASDRR-UTRCTOQHSA-N
MW610.20 g/mol
LogP5.45
Rot. Bonds9

About 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid

4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 72712158) has the molecular formula C33H44ClN5O4 and a molecular weight of 610.20 g/mol. Its IUPAC name is 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID72712158
Molecular FormulaC33H44ClN5O4
Molecular Weight610.20 g/mol
Exact Mass609.31
IUPAC Name4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCC(C(=O)O)CC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C33H44ClN5O4/c1-21-19-29(34)36-23(3)30(21)31(40)35-16-13-22(2)37-17-14-27(15-18-37)39-28(24-7-5-4-6-8-24)20-38(33(39)43)26-11-9-25(10-12-26)32(41)42/h4-8,19,22,25-28H,9-18,20H2,1-3H3,(H,35,40)(H,41,42)/t22?,25?,26?,28-/m0/s1
InChIKeyNYXVTYVDAASDRR-UTRCTOQHSA-N
XLogP5.45
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.20
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid (CID 72712158) is 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCC(C(=O)O)CC3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NYXVTYVDAASDRR-UTRCTOQHSA-N. The full InChI is InChI=1S/C33H44ClN5O4/c1-21-19-29(34)36-23(3)30(21)31(40)35-16-13-22(2)37-17-14-27(15-18-37)39-28(24-7-5-4-6-8-24)20-38(33(39)43)26-11-9-25(10-12-26)32(41)42/h4-8,19,22,25-28H,9-18,20H2,1-3H3,(H,35,40)(H,41,42)/t22?,25?,26?,28-/m0/s1.
What are the key properties of 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid?
4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 610.20 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 72712158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).