N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide

C26H29FN4O3 — CID 5310074

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C26H29FN4O3/c1-33-24-10-5-19(16-25(24)34-2)26(32)29-18-23(20-4-3-11-28-17-20)31-14-12-30(13-15-31)22-8-6-21(27)7-9-22/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,29,32)
InChIKeyHFXBZIOXDNMEQJ-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.53
Rot. Bonds8

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide (PubChem CID 5310074) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide
PubChem CID5310074
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C26H29FN4O3/c1-33-24-10-5-19(16-25(24)34-2)26(32)29-18-23(20-4-3-11-28-17-20)31-14-12-30(13-15-31)22-8-6-21(27)7-9-22/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,29,32)
InChIKeyHFXBZIOXDNMEQJ-UHFFFAOYSA-N
XLogP3.53
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide (CID 5310074) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide?
The InChIKey is HFXBZIOXDNMEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-33-24-10-5-19(16-25(24)34-2)26(32)29-18-23(20-4-3-11-28-17-20)31-14-12-30(13-15-31)22-8-6-21(27)7-9-22/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide has a molecular weight of 464.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 5310074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).