methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate

C37H39Cl2F6NO5 — CID 162547086

IUPACmethyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate
SMILESCOC(=O)CCOC/C=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H39Cl2F6NO5/c1-49-34(47)11-18-50-17-10-27(24-51-23-25-19-29(36(40,41)42)22-30(20-25)37(43,44)45)31(26-7-8-32(38)33(39)21-26)9-14-46-15-12-35(48,13-16-46)28-5-3-2-4-6-28/h2-8,10,19-22,31,48H,9,11-18,23-24H2,1H3/b27-10+
InChIKeyUHVNKTFRZQZFJQ-YPXUMCKCSA-N
MW762.61 g/mol
LogP9.21
Rot. Bonds15

About methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate

methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate (PubChem CID 162547086) has the molecular formula C37H39Cl2F6NO5 and a molecular weight of 762.61 g/mol. Its IUPAC name is methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate
PubChem CID162547086
Molecular FormulaC37H39Cl2F6NO5
Molecular Weight762.61 g/mol
Exact Mass761.21
IUPAC Namemethyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate
SMILESCOC(=O)CCOC/C=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C37H39Cl2F6NO5/c1-49-34(47)11-18-50-17-10-27(24-51-23-25-19-29(36(40,41)42)22-30(20-25)37(43,44)45)31(26-7-8-32(38)33(39)21-26)9-14-46-15-12-35(48,13-16-46)28-5-3-2-4-6-28/h2-8,10,19-22,31,48H,9,11-18,23-24H2,1H3/b27-10+
InChIKeyUHVNKTFRZQZFJQ-YPXUMCKCSA-N
XLogP9.21
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.61
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate
CID 162547082
methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride
CID 19960232
1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4,5-dihydro-1-benzothiophen-3-yl)-4-prop-2-enoxyiminopentyl]-4-phenylpiperidin-4-ol
CID 172943138
1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol
CID 163856889
N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 19592202
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-methylbutanoic acid
CID 87236679
2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one
CID 18930284
[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate
CID 54080014
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-hydroxypiperidin-1-yl)butanamide
CID 23567643
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
N-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-N-methylpentanamide
CID 19029370
methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
CID 10414699

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate?
The IUPAC name of methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate (CID 162547086) is methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate.
What is the SMILES notation for methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate?
The canonical SMILES for methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate is COC(=O)CCOC/C=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate?
The InChIKey is UHVNKTFRZQZFJQ-YPXUMCKCSA-N. The full InChI is InChI=1S/C37H39Cl2F6NO5/c1-49-34(47)11-18-50-17-10-27(24-51-23-25-19-29(36(40,41)42)22-30(20-25)37(43,44)45)31(26-7-8-32(38)33(39)21-26)9-14-46-15-12-35(48,13-16-46)28-5-3-2-4-6-28/h2-8,10,19-22,31,48H,9,11-18,23-24H2,1H3/b27-10+.
What are the key properties of methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate?
methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate has a molecular weight of 762.61 g/mol, XLogP of 9.21, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate is sourced from PubChem (CID 162547086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).