N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide

C27H31FN4O2 — CID 53248158

IUPACN-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide
SMILESCOc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIInChI=1S/C27H31FN4O2/c1-34-26-8-3-2-7-25(26)32-18-16-31(17-19-32)20-23(28)13-15-30-27(33)22-11-9-21(10-12-22)24-6-4-5-14-29-24/h2-12,14,23H,13,15-20H2,1H3,(H,30,33)
InChIKeyDXTFDOIEUMNMMV-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.04
Rot. Bonds9

About N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide

N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide (PubChem CID 53248158) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide
PubChem CID53248158
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC NameN-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide
SMILESCOc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIInChI=1S/C27H31FN4O2/c1-34-26-8-3-2-7-25(26)32-18-16-31(17-19-32)20-23(28)13-15-30-27(33)22-11-9-21(10-12-22)24-6-4-5-14-29-24/h2-12,14,23H,13,15-20H2,1H3,(H,30,33)
InChIKeyDXTFDOIEUMNMMV-UHFFFAOYSA-N
XLogP4.04
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide?
The IUPAC name of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide (CID 53248158) is N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide?
The canonical SMILES for N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide is COc1ccccc1N1CCN(CC(F)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1.
What is the InChIKey of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide?
The InChIKey is DXTFDOIEUMNMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-34-26-8-3-2-7-25(26)32-18-16-31(17-19-32)20-23(28)13-15-30-27(33)22-11-9-21(10-12-22)24-6-4-5-14-29-24/h2-12,14,23H,13,15-20H2,1H3,(H,30,33).
What are the key properties of N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide?
N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide has a molecular weight of 462.57 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide is sourced from PubChem (CID 53248158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).