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

C35H43F2N5O3+2 — CID 162446116

IUPAC[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-propan-2-ylpiperazin-1-yl]methanone
SMILESCC(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/C35H41F2N5O3/c1-23(2)32-22-41(34(43)26-17-28(37)20-29(18-26)40-13-11-38-12-14-40)15-16-42(32)35(44)25-5-8-33(45-30-9-10-39-21-30)31(19-25)24-3-6-27(36)7-4-24/h3-8,17-20,23,30,32,38-39H,9-16,21-22H2,1-2H3/p+2/t30-,32+/m0/s1
InChIKeyBPYGSHQRDOMEBN-XDFJSJKPSA-P
MW619.76 g/mol
LogP2.35
Rot. Bonds7

About [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]methanone (PubChem CID 162446116) has the molecular formula C35H43F2N5O3+2 and a molecular weight of 619.76 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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]methanone
PubChem CID162446116
Molecular FormulaC35H43F2N5O3+2
Molecular Weight619.76 g/mol
Exact Mass619.33
IUPAC Name[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-propan-2-ylpiperazin-1-yl]methanone
SMILESCC(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/C35H41F2N5O3/c1-23(2)32-22-41(34(43)26-17-28(37)20-29(18-26)40-13-11-38-12-14-40)15-16-42(32)35(44)25-5-8-33(45-30-9-10-39-21-30)31(19-25)24-3-6-27(36)7-4-24/h3-8,17-20,23,30,32,38-39H,9-16,21-22H2,1-2H3/p+2/t30-,32+/m0/s1
InChIKeyBPYGSHQRDOMEBN-XDFJSJKPSA-P
XLogP2.35
TPSA86.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.76
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]methanone (CID 162446116) is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)-2-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]methanone is CC(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-propan-2-ylpiperazin-1-yl]methanone?
The InChIKey is BPYGSHQRDOMEBN-XDFJSJKPSA-P. The full InChI is InChI=1S/C35H41F2N5O3/c1-23(2)32-22-41(34(43)26-17-28(37)20-29(18-26)40-13-11-38-12-14-40)15-16-42(32)35(44)25-5-8-33(45-30-9-10-39-21-30)31(19-25)24-3-6-27(36)7-4-24/h3-8,17-20,23,30,32,38-39H,9-16,21-22H2,1-2H3/p+2/t30-,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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl]methanone has a molecular weight of 619.76 g/mol, XLogP of 2.35, 7 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-propan-2-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 162446116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).