5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

C24H27ClFN3O2 — CID 10049084

IUPAC5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCC(=O)NCCCC1(c2ccccc2)C=C(c2cc(Cl)ccc2F)CN1C(=O)N(C)C
InChIInChI=1S/C24H27ClFN3O2/c1-17(30)27-13-7-12-24(19-8-5-4-6-9-19)15-18(16-29(24)23(31)28(2)3)21-14-20(25)10-11-22(21)26/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,27,30)
InChIKeyYUAMPELRKGCKKI-UHFFFAOYSA-N
MW443.95 g/mol
LogP4.67
Rot. Bonds6

About 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 10049084) has the molecular formula C24H27ClFN3O2 and a molecular weight of 443.95 g/mol. Its IUPAC name is 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID10049084
Molecular FormulaC24H27ClFN3O2
Molecular Weight443.95 g/mol
Exact Mass443.18
IUPAC Name5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCC(=O)NCCCC1(c2ccccc2)C=C(c2cc(Cl)ccc2F)CN1C(=O)N(C)C
InChIInChI=1S/C24H27ClFN3O2/c1-17(30)27-13-7-12-24(19-8-5-4-6-9-19)15-18(16-29(24)23(31)28(2)3)21-14-20(25)10-11-22(21)26/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,27,30)
InChIKeyYUAMPELRKGCKKI-UHFFFAOYSA-N
XLogP4.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 10049084) is 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is CC(=O)NCCCC1(c2ccccc2)C=C(c2cc(Cl)ccc2F)CN1C(=O)N(C)C.
What is the InChIKey of 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is YUAMPELRKGCKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O2/c1-17(30)27-13-7-12-24(19-8-5-4-6-9-19)15-18(16-29(24)23(31)28(2)3)21-14-20(25)10-11-22(21)26/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,27,30).
What are the key properties of 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 443.95 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetamidopropyl)-3-(5-chloro-2-fluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 10049084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).