5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide

C27H31ClFN3O4 — CID 58678225

IUPAC5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cc(Cl)ccc2OCC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H31ClFN3O4/c1-31-12-10-22(11-13-31)30-27(35)23-16-20(28)4-7-24(23)36-17-25(33)32-14-8-19(9-15-32)26(34)18-2-5-21(29)6-3-18/h2-7,16,19,22H,8-15,17H2,1H3,(H,30,35)
InChIKeyBHMRKMFUBMWGFH-UHFFFAOYSA-N
MW516.01 g/mol
LogP3.80
Rot. Bonds7

About 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide

5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58678225) has the molecular formula C27H31ClFN3O4 and a molecular weight of 516.01 g/mol. Its IUPAC name is 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58678225
Molecular FormulaC27H31ClFN3O4
Molecular Weight516.01 g/mol
Exact Mass515.20
IUPAC Name5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cc(Cl)ccc2OCC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H31ClFN3O4/c1-31-12-10-22(11-13-31)30-27(35)23-16-20(28)4-7-24(23)36-17-25(33)32-14-8-19(9-15-32)26(34)18-2-5-21(29)6-3-18/h2-7,16,19,22H,8-15,17H2,1H3,(H,30,35)
InChIKeyBHMRKMFUBMWGFH-UHFFFAOYSA-N
XLogP3.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.01
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108554594
2,4-difluoro-N-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108566626
5-chloro-2-methoxy-N-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]benzamide
CID 108552287
N-[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]-2-hydroxybenzamide
CID 108551390
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide
CID 108549411
2,5-dichloro-N-[1-(4-fluorobenzoyl)piperidin-4-yl]benzamide
CID 108554571
1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 58678174
4-chloro-N-[1-[2-(2-ethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108550185
4-chloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108550145
2-chloro-N-[1-[2-(2-ethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108550853
4-fluoro-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 33009719
[4-[[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930362

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide (CID 58678225) is 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2cc(Cl)ccc2OCC(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is BHMRKMFUBMWGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O4/c1-31-12-10-22(11-13-31)30-27(35)23-16-20(28)4-7-24(23)36-17-25(33)32-14-8-19(9-15-32)26(34)18-2-5-21(29)6-3-18/h2-7,16,19,22H,8-15,17H2,1H3,(H,30,35).
What are the key properties of 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide?
5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 516.01 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58678225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).