N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide

C32H32FN3O3 — CID 19689894

IUPACN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide
SMILESCOc1ccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C32H32FN3O3/c1-39-30-14-12-29(13-15-30)36(32(38)26-6-10-28(11-7-26)35-18-2-3-19-35)23-22-34-20-16-25(17-21-34)31(37)24-4-8-27(33)9-5-24/h2-15,18-19,25H,16-17,20-23H2,1H3
InChIKeyFCOZNOQNAYKEEC-UHFFFAOYSA-N
MW525.62 g/mol
LogP5.87
Rot. Bonds9

About N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide (PubChem CID 19689894) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide
PubChem CID19689894
Molecular FormulaC32H32FN3O3
Molecular Weight525.62 g/mol
Exact Mass525.24
IUPAC NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide
SMILESCOc1ccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C32H32FN3O3/c1-39-30-14-12-29(13-15-30)36(32(38)26-6-10-28(11-7-26)35-18-2-3-19-35)23-22-34-20-16-25(17-21-34)31(37)24-4-8-27(33)9-5-24/h2-15,18-19,25H,16-17,20-23H2,1H3
InChIKeyFCOZNOQNAYKEEC-UHFFFAOYSA-N
XLogP5.87
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide (CID 19689894) is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide is COc1ccc(N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccc(-n3cccc3)cc2)cc1.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide?
The InChIKey is FCOZNOQNAYKEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3/c1-39-30-14-12-29(13-15-30)36(32(38)26-6-10-28(11-7-26)35-18-2-3-19-35)23-22-34-20-16-25(17-21-34)31(37)24-4-8-27(33)9-5-24/h2-15,18-19,25H,16-17,20-23H2,1H3.
What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide?
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide has a molecular weight of 525.62 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 19689894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).