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

C31H42ClN5O3 — CID 59458159

IUPAC6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C31H42ClN5O3/c1-21-19-28(32)34-23(3)29(21)30(38)33-14-9-22(2)35-15-10-26(11-16-35)37-27(24-7-5-4-6-8-24)20-36(31(37)39)25-12-17-40-18-13-25/h4-8,19,22,25-27H,9-18,20H2,1-3H3,(H,33,38)/t22?,27-/m0/s1
InChIKeyPXIOXDVBYCVQHK-ZUILJJEPSA-N
MW568.16 g/mol
LogP4.98
Rot. Bonds8

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

6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 59458159) has the molecular formula C31H42ClN5O3 and a molecular weight of 568.16 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID59458159
Molecular FormulaC31H42ClN5O3
Molecular Weight568.16 g/mol
Exact Mass567.30
IUPAC Name6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C31H42ClN5O3/c1-21-19-28(32)34-23(3)29(21)30(38)33-14-9-22(2)35-15-10-26(11-16-35)37-27(24-7-5-4-6-8-24)20-36(31(37)39)25-12-17-40-18-13-25/h4-8,19,22,25-27H,9-18,20H2,1-3H3,(H,33,38)/t22?,27-/m0/s1
InChIKeyPXIOXDVBYCVQHK-ZUILJJEPSA-N
XLogP4.98
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.16
LogP ≤ 54.98
H-Bond Donors ≤ 51
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 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 59458159) is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is PXIOXDVBYCVQHK-ZUILJJEPSA-N. The full InChI is InChI=1S/C31H42ClN5O3/c1-21-19-28(32)34-23(3)29(21)30(38)33-14-9-22(2)35-15-10-26(11-16-35)37-27(24-7-5-4-6-8-24)20-36(31(37)39)25-12-17-40-18-13-25/h4-8,19,22,25-27H,9-18,20H2,1-3H3,(H,33,38)/t22?,27-/m0/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 568.16 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 59458159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).