1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride

C35H50Cl2FN5O4 — CID 166087233

IUPAC1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride
SMILESCC(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIInChI=1S/C35H48FN5O4.2ClH/c1-24(2)34(42)40-13-6-25(7-14-40)32-19-26(3-4-33(32)45-30-5-10-38-23-30)35(43)41-15-8-29(9-16-41)44-31-21-27(36)20-28(22-31)39-17-11-37-12-18-39;;/h3-4,19-22,24-25,29-30,37-38H,5-18,23H2,1-2H3;2*1H/t30-;;/m0../s1
InChIKeyYDHXRLTVJSNRDQ-ARIINYJRSA-N
MW694.72 g/mol
LogP4.87
Rot. Bonds8

About 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride

1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride (PubChem CID 166087233) has the molecular formula C35H50Cl2FN5O4 and a molecular weight of 694.72 g/mol. Its IUPAC name is 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride
PubChem CID166087233
Molecular FormulaC35H50Cl2FN5O4
Molecular Weight694.72 g/mol
Exact Mass693.32
IUPAC Name1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride
SMILESCC(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIInChI=1S/C35H48FN5O4.2ClH/c1-24(2)34(42)40-13-6-25(7-14-40)32-19-26(3-4-33(32)45-30-5-10-38-23-30)35(43)41-15-8-29(9-16-41)44-31-21-27(36)20-28(22-31)39-17-11-37-12-18-39;;/h3-4,19-22,24-25,29-30,37-38H,5-18,23H2,1-2H3;2*1H/t30-;;/m0../s1
InChIKeyYDHXRLTVJSNRDQ-ARIINYJRSA-N
XLogP4.87
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.72
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride with MolForge

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Related Compounds

[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
CID 127048738
[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
CID 127048737
[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride
CID 166087343
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 146561612
[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone
CID 166087219
[4-(3-bromo-5-piperazin-1-ylbenzoyl)piperazin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
CID 127053084
2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride
CID 166087345
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 162446133
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone
CID 130471567
[4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
CID 130471539
4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide
CID 130471589
N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide
CID 166881247

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride (CID 166087233) is 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride is CC(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride?
The InChIKey is YDHXRLTVJSNRDQ-ARIINYJRSA-N. The full InChI is InChI=1S/C35H48FN5O4.2ClH/c1-24(2)34(42)40-13-6-25(7-14-40)32-19-26(3-4-33(32)45-30-5-10-38-23-30)35(43)41-15-8-29(9-16-41)44-31-21-27(36)20-28(22-31)39-17-11-37-12-18-39;;/h3-4,19-22,24-25,29-30,37-38H,5-18,23H2,1-2H3;2*1H/t30-;;/m0../s1.
What are the key properties of 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride?
1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride has a molecular weight of 694.72 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride is sourced from PubChem (CID 166087233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).