[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone

C34H41F2N5O3+2 — CID 162446127

IUPAC[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone
SMILESCC[C@H]1CN(C(=O)c2cc(F)cc(N3CC[NH2+]CC3)c2)CCN1C(=O)c1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C34H39F2N5O3/c1-2-28-22-40(33(42)25-17-27(36)20-29(18-25)39-13-11-37-12-14-39)15-16-41(28)34(43)24-5-8-32(44-30-9-10-38-21-30)31(19-24)23-3-6-26(35)7-4-23/h3-8,17-20,28,30,37-38H,2,9-16,21-22H2,1H3/p+2/t28-,30-/m0/s1
InChIKeyIHIZQEYRIXQPEC-JDXGNMNLSA-P
MW605.73 g/mol
LogP2.11
Rot. Bonds7

About [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone

[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone (PubChem CID 162446127) has the molecular formula C34H41F2N5O3+2 and a molecular weight of 605.73 g/mol. Its IUPAC name is [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone
PubChem CID162446127
Molecular FormulaC34H41F2N5O3+2
Molecular Weight605.73 g/mol
Exact Mass605.32
IUPAC Name[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone
SMILESCC[C@H]1CN(C(=O)c2cc(F)cc(N3CC[NH2+]CC3)c2)CCN1C(=O)c1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C34H39F2N5O3/c1-2-28-22-40(33(42)25-17-27(36)20-29(18-25)39-13-11-37-12-14-39)15-16-41(28)34(43)24-5-8-32(44-30-9-10-38-21-30)31(19-24)23-3-6-26(35)7-4-23/h3-8,17-20,28,30,37-38H,2,9-16,21-22H2,1H3/p+2/t28-,30-/m0/s1
InChIKeyIHIZQEYRIXQPEC-JDXGNMNLSA-P
XLogP2.11
TPSA86.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone?
The IUPAC name of [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone (CID 162446127) is [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone.
What is the SMILES notation for [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone?
The canonical SMILES for [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone is CC[C@H]1CN(C(=O)c2cc(F)cc(N3CC[NH2+]CC3)c2)CCN1C(=O)c1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone?
The InChIKey is IHIZQEYRIXQPEC-JDXGNMNLSA-P. The full InChI is InChI=1S/C34H39F2N5O3/c1-2-28-22-40(33(42)25-17-27(36)20-29(18-25)39-13-11-37-12-14-39)15-16-41(28)34(43)24-5-8-32(44-30-9-10-38-21-30)31(19-24)23-3-6-26(35)7-4-23/h3-8,17-20,28,30,37-38H,2,9-16,21-22H2,1H3/p+2/t28-,30-/m0/s1.
What are the key properties of [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone?
[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone has a molecular weight of 605.73 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]methanone is sourced from PubChem (CID 162446127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).