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

C33H37F2N5O3 — CID 130471538

IUPAC[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(F)cc(N3CCNCC3)c2)CCN1C(=O)c1ccc(O[C@H]2CCNC2)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/t22-,29-/m0/s1
InChIKeyMBAUHGAETFIHMN-ZTOMLWHTSA-N
MW589.69 g/mol
LogP3.77
Rot. Bonds6

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

[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone (PubChem CID 130471538) has the molecular formula C33H37F2N5O3 and a molecular weight of 589.69 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone
PubChem CID130471538
Molecular FormulaC33H37F2N5O3
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Name[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(F)cc(N3CCNCC3)c2)CCN1C(=O)c1ccc(O[C@H]2CCNC2)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/t22-,29-/m0/s1
InChIKeyMBAUHGAETFIHMN-ZTOMLWHTSA-N
XLogP3.77
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone (CID 130471538) is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone is C[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 [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is MBAUHGAETFIHMN-ZTOMLWHTSA-N. 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/t22-,29-/m0/s1.
What are the key properties of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone?
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 589.69 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-4-(3-fluoro-5-piperazin-1-ylbenzoyl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 130471538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).