[3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone

C34H48FN5O3+2 — CID 162446136

IUPAC[3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone
SMILESCC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CC[NH2+]CC5)c4)CC3)ccc2O[C@H]2CC[NH2+]C2)CC1
InChIInChI=1S/C34H46FN5O3/c1-34(2)8-5-24(6-9-34)30-21-25(3-4-31(30)43-29-7-10-37-23-29)32(41)39-15-17-40(18-16-39)33(42)26-19-27(35)22-28(20-26)38-13-11-36-12-14-38/h3-4,19-22,24,29,36-37H,5-18,23H2,1-2H3/p+2/t29-/m0/s1
InChIKeyNHHZZMQXCFCORB-LJAQVGFWSA-P
MW593.79 g/mol
LogP2.21
Rot. Bonds6

About [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone

[3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone (PubChem CID 162446136) has the molecular formula C34H48FN5O3+2 and a molecular weight of 593.79 g/mol. Its IUPAC name is [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone
PubChem CID162446136
Molecular FormulaC34H48FN5O3+2
Molecular Weight593.79 g/mol
Exact Mass593.37
IUPAC Name[3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone
SMILESCC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CC[NH2+]CC5)c4)CC3)ccc2O[C@H]2CC[NH2+]C2)CC1
InChIInChI=1S/C34H46FN5O3/c1-34(2)8-5-24(6-9-34)30-21-25(3-4-31(30)43-29-7-10-37-23-29)32(41)39-15-17-40(18-16-39)33(42)26-19-27(35)22-28(20-26)38-13-11-36-12-14-38/h3-4,19-22,24,29,36-37H,5-18,23H2,1-2H3/p+2/t29-/m0/s1
InChIKeyNHHZZMQXCFCORB-LJAQVGFWSA-P
XLogP2.21
TPSA86.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.79
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone (CID 162446136) is [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone is CC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CC[NH2+]CC5)c4)CC3)ccc2O[C@H]2CC[NH2+]C2)CC1.
What is the InChIKey of [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is NHHZZMQXCFCORB-LJAQVGFWSA-P. The full InChI is InChI=1S/C34H46FN5O3/c1-34(2)8-5-24(6-9-34)30-21-25(3-4-31(30)43-29-7-10-37-23-29)32(41)39-15-17-40(18-16-39)33(42)26-19-27(35)22-28(20-26)38-13-11-36-12-14-38/h3-4,19-22,24,29,36-37H,5-18,23H2,1-2H3/p+2/t29-/m0/s1.
What are the key properties of [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone?
[3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 593.79 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4-dimethylcyclohexyl)-4-[(3S)-pyrrolidin-1-ium-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-4-ium-1-ylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 162446136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).