N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

C33H40ClN5O2 — CID 72711742

IUPACN-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccccc3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C33H40ClN5O2/c1-23-20-30(34)36-25(3)31(23)32(40)35-17-14-24(2)37-18-15-28(16-19-37)39-29(27-12-8-5-9-13-27)22-38(33(39)41)21-26-10-6-4-7-11-26/h4-13,20,24,28-29H,14-19,21-22H2,1-3H3,(H,35,40)/t24?,29-/m0/s1
InChIKeyQQPGVUMKWQYOEK-PEFOLFAWSA-N
MW574.17 g/mol
LogP6.00
Rot. Bonds9

About N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide

N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (PubChem CID 72711742) has the molecular formula C33H40ClN5O2 and a molecular weight of 574.17 g/mol. Its IUPAC name is N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
PubChem CID72711742
Molecular FormulaC33H40ClN5O2
Molecular Weight574.17 g/mol
Exact Mass573.29
IUPAC NameN-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccccc3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C33H40ClN5O2/c1-23-20-30(34)36-25(3)31(23)32(40)35-17-14-24(2)37-18-15-28(16-19-37)39-29(27-12-8-5-9-13-27)22-38(33(39)41)21-26-10-6-4-7-11-26/h4-13,20,24,28-29H,14-19,21-22H2,1-3H3,(H,35,40)/t24?,29-/m0/s1
InChIKeyQQPGVUMKWQYOEK-PEFOLFAWSA-N
XLogP6.00
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.17
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide (CID 72711742) is N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3ccccc3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is QQPGVUMKWQYOEK-PEFOLFAWSA-N. The full InChI is InChI=1S/C33H40ClN5O2/c1-23-20-30(34)36-25(3)31(23)32(40)35-17-14-24(2)37-18-15-28(16-19-37)39-29(27-12-8-5-9-13-27)22-38(33(39)41)21-26-10-6-4-7-11-26/h4-13,20,24,28-29H,14-19,21-22H2,1-3H3,(H,35,40)/t24?,29-/m0/s1.
What are the key properties of N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide?
N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 574.17 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(5R)-3-benzyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 72711742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).