N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid

C27H35F2N3O6 — CID 51354567

IUPACN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H33F2N3O2.C2H2O4/c26-12-11-21-7-9-22(10-8-21)25(31)28-14-3-4-15-29-16-18-30(19-17-29)23-5-1-2-6-24(23)32-20-13-27;3-1(4)2(5)6/h1-2,5-10H,3-4,11-20H2,(H,28,31);(H,3,4)(H,5,6)
InChIKeyMERHPVYKOZNGFK-UHFFFAOYSA-N
MW535.59 g/mol
LogP3.03
Rot. Bonds12

About N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid

N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid (PubChem CID 51354567) has the molecular formula C27H35F2N3O6 and a molecular weight of 535.59 g/mol. Its IUPAC name is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid
PubChem CID51354567
Molecular FormulaC27H35F2N3O6
Molecular Weight535.59 g/mol
Exact Mass535.25
IUPAC NameN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H33F2N3O2.C2H2O4/c26-12-11-21-7-9-22(10-8-21)25(31)28-14-3-4-15-29-16-18-30(19-17-29)23-5-1-2-6-24(23)32-20-13-27;3-1(4)2(5)6/h1-2,5-10H,3-4,11-20H2,(H,28,31);(H,3,4)(H,5,6)
InChIKeyMERHPVYKOZNGFK-UHFFFAOYSA-N
XLogP3.03
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

GR-103691
CID 4302960
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
Mazapertine Succinate
CID 60819
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
CID 10939167
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}benzamide
CID 13318464
4-(4-aminophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 11271099
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl][2.2]-paracyclophane-4-carboxamide
CID 11504230
4-Acetyl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-benzamide
CID 11761374
N,N-Dibutyl-3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-benzamide
CID 11798397
(E)-3-(furan-2-yl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide;oxalic acid
CID 44350586
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide;oxalic acid
CID 44350788
(E)-3-(4-formylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]prop-2-enamide;oxalic acid
CID 44350842

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid?
The IUPAC name of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid (CID 51354567) is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid.
What is the SMILES notation for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid?
The canonical SMILES for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid is O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid?
The InChIKey is MERHPVYKOZNGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O2.C2H2O4/c26-12-11-21-7-9-22(10-8-21)25(31)28-14-3-4-15-29-16-18-30(19-17-29)23-5-1-2-6-24(23)32-20-13-27;3-1(4)2(5)6/h1-2,5-10H,3-4,11-20H2,(H,28,31);(H,3,4)(H,5,6).
What are the key properties of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid?
N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid has a molecular weight of 535.59 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-(2-fluoroethyl)benzamide;oxalic acid is sourced from PubChem (CID 51354567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).