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

C36H45F2N5O3+2 — CID 162446125

IUPAC[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)C[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/C36H43F2N5O3/c1-24(2)17-31-23-42(35(44)27-18-29(38)21-30(19-27)41-13-11-39-12-14-41)15-16-43(31)36(45)26-5-8-34(46-32-9-10-40-22-32)33(20-26)25-3-6-28(37)7-4-25/h3-8,18-21,24,31-32,39-40H,9-17,22-23H2,1-2H3/p+2/t31-,32-/m0/s1
InChIKeyDVLKPYTYBKYBTP-ACHIHNKUSA-P
MW633.78 g/mol
LogP2.74
Rot. Bonds8

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

[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 162446125) has the molecular formula C36H45F2N5O3+2 and a molecular weight of 633.78 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID162446125
Molecular FormulaC36H45F2N5O3+2
Molecular Weight633.78 g/mol
Exact Mass633.35
IUPAC Name[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)C[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/C36H43F2N5O3/c1-24(2)17-31-23-42(35(44)27-18-29(38)21-30(19-27)41-13-11-39-12-14-41)15-16-43(31)36(45)26-5-8-34(46-32-9-10-40-22-32)33(20-26)25-3-6-28(37)7-4-25/h3-8,18-21,24,31-32,39-40H,9-17,22-23H2,1-2H3/p+2/t31-,32-/m0/s1
InChIKeyDVLKPYTYBKYBTP-ACHIHNKUSA-P
XLogP2.74
TPSA86.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.78
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone (CID 162446125) is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone is CC(C)C[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 [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is DVLKPYTYBKYBTP-ACHIHNKUSA-P. The full InChI is InChI=1S/C36H43F2N5O3/c1-24(2)17-31-23-42(35(44)27-18-29(38)21-30(19-27)41-13-11-39-12-14-41)15-16-43(31)36(45)26-5-8-34(46-32-9-10-40-22-32)33(20-26)25-3-6-28(37)7-4-25/h3-8,18-21,24,31-32,39-40H,9-17,22-23H2,1-2H3/p+2/t31-,32-/m0/s1.
What are the key properties of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone?
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 633.78 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 162446125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).