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

C34H39F2N5O3 — CID 130471531

IUPAC[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone
SMILESCC[C@H]1CN(C(=O)c2cc(F)cc(N3CCNCC3)c2)CCN1C(=O)c1ccc(O[C@H]2CCNC2)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/t28-,30-/m0/s1
InChIKeyIHIZQEYRIXQPEC-JDXGNMNLSA-N
MW603.71 g/mol
LogP4.16
Rot. Bonds7

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

[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone (PubChem CID 130471531) has the molecular formula C34H39F2N5O3 and a molecular weight of 603.71 g/mol. Its IUPAC name is [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone
PubChem CID130471531
Molecular FormulaC34H39F2N5O3
Molecular Weight603.71 g/mol
Exact Mass603.30
IUPAC Name[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone
SMILESCC[C@H]1CN(C(=O)c2cc(F)cc(N3CCNCC3)c2)CCN1C(=O)c1ccc(O[C@H]2CCNC2)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/t28-,30-/m0/s1
InChIKeyIHIZQEYRIXQPEC-JDXGNMNLSA-N
XLogP4.16
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 57345710
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3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
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CID 137641027

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone?
The IUPAC name of [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone (CID 130471531) is [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone.
What is the SMILES notation for [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone?
The canonical SMILES for [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone is CC[C@H]1CN(C(=O)c2cc(F)cc(N3CCNCC3)c2)CCN1C(=O)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone?
The InChIKey is IHIZQEYRIXQPEC-JDXGNMNLSA-N. 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/t28-,30-/m0/s1.
What are the key properties of [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone?
[(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone has a molecular weight of 603.71 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethyl-4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone is sourced from PubChem (CID 130471531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).