[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride

C31H42Cl2FN5O3 — CID 127048738

IUPAC[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCC3)c2)CC1
InChIInChI=1S/C31H40FN5O3.2ClH/c32-25-17-24(18-26(20-25)35-11-9-33-10-12-35)31(39)37-15-13-36(14-16-37)30(38)23-5-6-29(40-27-7-8-34-21-27)28(19-23)22-3-1-2-4-22;;/h5-6,17-20,22,27,33-34H,1-4,7-16,21H2;2*1H/t27-;;/m0../s1
InChIKeyCONZRLVBAAEYKM-LPCSYZHESA-N
MW622.61 g/mol
LogP4.08
Rot. Bonds6

About [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride

[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 127048738) has the molecular formula C31H42Cl2FN5O3 and a molecular weight of 622.61 g/mol. Its IUPAC name is [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID127048738
Molecular FormulaC31H42Cl2FN5O3
Molecular Weight622.61 g/mol
Exact Mass621.26
IUPAC Name[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCC3)c2)CC1
InChIInChI=1S/C31H40FN5O3.2ClH/c32-25-17-24(18-26(20-25)35-11-9-33-10-12-35)31(39)37-15-13-36(14-16-37)30(38)23-5-6-29(40-27-7-8-34-21-27)28(19-23)22-3-1-2-4-22;;/h5-6,17-20,22,27,33-34H,1-4,7-16,21H2;2*1H/t27-;;/m0../s1
InChIKeyCONZRLVBAAEYKM-LPCSYZHESA-N
XLogP4.08
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.61
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride (CID 127048738) is [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCCC3)c2)CC1.
What is the InChIKey of [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is CONZRLVBAAEYKM-LPCSYZHESA-N. The full InChI is InChI=1S/C31H40FN5O3.2ClH/c32-25-17-24(18-26(20-25)35-11-9-33-10-12-35)31(39)37-15-13-36(14-16-37)30(38)23-5-6-29(40-27-7-8-34-21-27)28(19-23)22-3-1-2-4-22;;/h5-6,17-20,22,27,33-34H,1-4,7-16,21H2;2*1H/t27-;;/m0../s1.
What are the key properties of [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride?
[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 622.61 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 127048738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).