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

C33H39F2N5O3+2 — CID 162446124

IUPAC[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone
SMILESC[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/C33H37F2N5O3/c1-22-21-39(32(41)25-16-27(35)19-28(17-25)38-12-10-36-11-13-38)14-15-40(22)33(42)24-4-7-31(43-29-8-9-37-20-29)30(18-24)23-2-5-26(34)6-3-23/h2-7,16-19,22,29,36-37H,8-15,20-21H2,1H3/p+2/t22-,29-/m0/s1
InChIKeyMBAUHGAETFIHMN-ZTOMLWHTSA-P
MW591.70 g/mol
LogP1.72
Rot. Bonds6

About [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-methylpiperazin-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-methylpiperazin-1-yl]methanone (PubChem CID 162446124) has the molecular formula C33H39F2N5O3+2 and a molecular weight of 591.70 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-methylpiperazin-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-methylpiperazin-1-yl]methanone
PubChem CID162446124
Molecular FormulaC33H39F2N5O3+2
Molecular Weight591.70 g/mol
Exact Mass591.30
IUPAC Name[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone
SMILESC[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/C33H37F2N5O3/c1-22-21-39(32(41)25-16-27(35)19-28(17-25)38-12-10-36-11-13-38)14-15-40(22)33(42)24-4-7-31(43-29-8-9-37-20-29)30(18-24)23-2-5-26(34)6-3-23/h2-7,16-19,22,29,36-37H,8-15,20-21H2,1H3/p+2/t22-,29-/m0/s1
InChIKeyMBAUHGAETFIHMN-ZTOMLWHTSA-P
XLogP1.72
TPSA86.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.70
LogP ≤ 51.72
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-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl]methanone (CID 162446124) is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl]methanone is 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-methylpiperazin-1-yl]methanone?
The InChIKey is MBAUHGAETFIHMN-ZTOMLWHTSA-P. The full InChI is InChI=1S/C33H37F2N5O3/c1-22-21-39(32(41)25-16-27(35)19-28(17-25)38-12-10-36-11-13-38)14-15-40(22)33(42)24-4-7-31(43-29-8-9-37-20-29)30(18-24)23-2-5-26(34)6-3-23/h2-7,16-19,22,29,36-37H,8-15,20-21H2,1H3/p+2/t22-,29-/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-methylpiperazin-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-methylpiperazin-1-yl]methanone has a molecular weight of 591.70 g/mol, XLogP of 1.72, 6 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-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 162446124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).