CID 158804757

C82H102BF18N3NaO10 — CID 158804757

IUPAC—
SMILESC.C.C.CO.O=C(CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.O[C@@H](CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.O[C@H](CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.[B].[H-].[Na+]
InChIInChI=1S/2C26H29F6NO3.C26H27F6NO3.CH4O.3CH4.B.Na.H/c3*27-25(28,29)19-8-10-20(11-9-19)35-17-18-5-3-14-33(15-18)16-23(34)24(12-4-13-24)21-6-1-2-7-22(21)36-26(30,31)32;1-2;;;;;;/h2*1-2,6-11,18,23,34H,3-5,12-17H2;1-2,6-11,18H,3-5,12-17H2;2H,1H3;3*1H4;;;/q;;;;;;;;+1;-1/t18-,23+;18-,23-;18-;;;;;;;/m000......./s1
InChIKeyWNGLNFNRQQCOIM-YFPSVOMPSA-N
MW1665.49 g/mol
LogP16.99
Rot. Bonds24

About CID 158804757

CID 158804757 (PubChem CID 158804757) has the molecular formula C82H102BF18N3NaO10 and a molecular weight of 1665.49 g/mol.

Molecular Properties

Compound NameCID 158804757
PubChem CID158804757
Molecular FormulaC82H102BF18N3NaO10
Molecular Weight1665.49 g/mol
Exact Mass1664.73
IUPAC Name—
SMILESC.C.C.CO.O=C(CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.O[C@@H](CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.O[C@H](CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.[B].[H-].[Na+]
InChIInChI=1S/2C26H29F6NO3.C26H27F6NO3.CH4O.3CH4.B.Na.H/c3*27-25(28,29)19-8-10-20(11-9-19)35-17-18-5-3-14-33(15-18)16-23(34)24(12-4-13-24)21-6-1-2-7-22(21)36-26(30,31)32;1-2;;;;;;/h2*1-2,6-11,18,23,34H,3-5,12-17H2;1-2,6-11,18H,3-5,12-17H2;2H,1H3;3*1H4;;;/q;;;;;;;;+1;-1/t18-,23+;18-,23-;18-;;;;;;;/m000......./s1
InChIKeyWNGLNFNRQQCOIM-YFPSVOMPSA-N
XLogP16.99
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.49
LogP ≤ 516.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

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2-[1-(2-methoxyphenyl)cyclobutyl]-2-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]acetaldehyde
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CID 143089642
(2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 161449770
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]acetic acid
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1-(4-propylphenyl)-4-[[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 143089607
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]acetamide
CID 110258523
2-chloro-1-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 162679473
(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
CID 58737453
1-[4-[2-hydroxy-3-[3-(phenoxymethyl)piperidin-1-yl]propoxy]phenyl]propan-1-one
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N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]-N-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of CID 158804757?
The IUPAC name of CID 158804757 (CID 158804757) is not available.
What is the SMILES notation for CID 158804757?
The canonical SMILES for CID 158804757 is C.C.C.CO.O=C(CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.O[C@@H](CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.O[C@H](CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccccc2OC(F)(F)F)CCC1.[B].[H-].[Na+].
What is the InChIKey of CID 158804757?
The InChIKey is WNGLNFNRQQCOIM-YFPSVOMPSA-N. The full InChI is InChI=1S/2C26H29F6NO3.C26H27F6NO3.CH4O.3CH4.B.Na.H/c3*27-25(28,29)19-8-10-20(11-9-19)35-17-18-5-3-14-33(15-18)16-23(34)24(12-4-13-24)21-6-1-2-7-22(21)36-26(30,31)32;1-2;;;;;;/h2*1-2,6-11,18,23,34H,3-5,12-17H2;1-2,6-11,18H,3-5,12-17H2;2H,1H3;3*1H4;;;/q;;;;;;;;+1;-1/t18-,23+;18-,23-;18-;;;;;;;/m000......./s1.
What are the key properties of CID 158804757?
CID 158804757 has a molecular weight of 1665.49 g/mol, XLogP of 16.99, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158804757 is sourced from PubChem (CID 158804757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).