N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide

C28H34Cl2FN3O2 — CID 69223496

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide
SMILESCN(CC(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H34Cl2FN3O2/c1-32(28(36)20-5-8-23(31)9-6-20)19-22(21-7-10-25(29)26(30)18-21)11-15-33-16-12-24(13-17-33)34-14-3-2-4-27(34)35/h5-10,18,22,24H,2-4,11-17,19H2,1H3
InChIKeyVIBSFSXCEIXVDQ-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.86
Rot. Bonds8

About N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide (PubChem CID 69223496) has the molecular formula C28H34Cl2FN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide
PubChem CID69223496
Molecular FormulaC28H34Cl2FN3O2
Molecular Weight534.50 g/mol
Exact Mass533.20
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide
SMILESCN(CC(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H34Cl2FN3O2/c1-32(28(36)20-5-8-23(31)9-6-20)19-22(21-7-10-25(29)26(30)18-21)11-15-33-16-12-24(13-17-33)34-14-3-2-4-27(34)35/h5-10,18,22,24H,2-4,11-17,19H2,1H3
InChIKeyVIBSFSXCEIXVDQ-UHFFFAOYSA-N
XLogP5.86
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide (CID 69223496) is N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide is CN(CC(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide?
The InChIKey is VIBSFSXCEIXVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O2/c1-32(28(36)20-5-8-23(31)9-6-20)19-22(21-7-10-25(29)26(30)18-21)11-15-33-16-12-24(13-17-33)34-14-3-2-4-27(34)35/h5-10,18,22,24H,2-4,11-17,19H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide has a molecular weight of 534.50 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]butyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 69223496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).