[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

C29H33Cl2F4N3O3 — CID 87826495

IUPAC[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CCCc3cccnc3)C[C@H]2Cc2ccc(F)c(OC)c2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C29H31F4N3O3.2ClH/c1-38-25-16-22(15-23(17-25)29(31,32)33)28(37)36-12-11-35(10-4-6-20-5-3-9-34-18-20)19-24(36)13-21-7-8-26(30)27(14-21)39-2;;/h3,5,7-9,14-18,24H,4,6,10-13,19H2,1-2H3;2*1H/t24-;;/m1../s1
InChIKeyFOGCWOSHXWKKAW-PPLJNSMQSA-N
MW618.50 g/mol
LogP6.10
Rot. Bonds9

About [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride

[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (PubChem CID 87826495) has the molecular formula C29H33Cl2F4N3O3 and a molecular weight of 618.50 g/mol. Its IUPAC name is [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
PubChem CID87826495
Molecular FormulaC29H33Cl2F4N3O3
Molecular Weight618.50 g/mol
Exact Mass617.18
IUPAC Name[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCN(CCCc3cccnc3)C[C@H]2Cc2ccc(F)c(OC)c2)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C29H31F4N3O3.2ClH/c1-38-25-16-22(15-23(17-25)29(31,32)33)28(37)36-12-11-35(10-4-6-20-5-3-9-34-18-20)19-24(36)13-21-7-8-26(30)27(14-21)39-2;;/h3,5,7-9,14-18,24H,4,6,10-13,19H2,1-2H3;2*1H/t24-;;/m1../s1
InChIKeyFOGCWOSHXWKKAW-PPLJNSMQSA-N
XLogP6.10
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
1-(2,6-Difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-3-[(S)-2-(methyl-pyridin-2-ylmethyl-amino)-propyl]-1H-pyrimidine-2,4-dione
CID 44388510
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
4-(2-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68515257
[4-(3-Methoxybenzoyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone
CID 122189057
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-phenylphenyl)methanone
CID 25125516
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-methoxyphenyl)pyridine-2-carboxamide
CID 46179394
Anabasine, derivative of
CID 2902985
[4-(4-Methoxyphenyl)piperazino](4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)methanone
CID 4263257
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-3,4-dimethoxybenzamide
CID 5310074

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride (CID 87826495) is [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is COc1cc(C(=O)N2CCN(CCCc3cccnc3)C[C@H]2Cc2ccc(F)c(OC)c2)cc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
The InChIKey is FOGCWOSHXWKKAW-PPLJNSMQSA-N. The full InChI is InChI=1S/C29H31F4N3O3.2ClH/c1-38-25-16-22(15-23(17-25)29(31,32)33)28(37)36-12-11-35(10-4-6-20-5-3-9-34-18-20)19-24(36)13-21-7-8-26(30)27(14-21)39-2;;/h3,5,7-9,14-18,24H,4,6,10-13,19H2,1-2H3;2*1H/t24-;;/m1../s1.
What are the key properties of [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride?
[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride has a molecular weight of 618.50 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]-4-(3-pyridin-3-ylpropyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 87826495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).