CID 158312655

C62H85BClF9N8NaO5 — CID 158312655

IUPAC—
SMILESCC1CN(Cc2ccccc2)CCC1=O.CC1CN(Cc2ccccc2)CCC1O.CC1CNCCC1O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1O.FC(F)(F)c1ccc(Cl)nc1.[B].[H-].[H][H].[Na+]
InChIInChI=1S/C13H19NO.C13H17NO.2C12H15F3N2O.C6H3ClF3N.C6H13NO.B.Na.H2.H/c2*1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12;2*1-8-7-17(5-4-10(8)18)11-3-2-9(6-16-11)12(13,14)15;7-5-2-1-4(3-11-5)6(8,9)10;1-5-4-7-3-2-6(5)8;;;;/h2-6,11,13,15H,7-10H2,1H3;2-6,11H,7-10H2,1H3;2*2-3,6,8,10,18H,4-5,7H2,1H3;1-3H;5-8H,2-4H2,1H3;;;1H;/q;;;;;;;+1;;-1/t;;8-,10+;8-,10-;;;;;;/m..00....../s1
InChIKeyJPHAMSAQQIWUES-FREOUXNWSA-N
MW1262.65 g/mol
LogP8.31
Rot. Bonds6

About CID 158312655

CID 158312655 (PubChem CID 158312655) has the molecular formula C62H85BClF9N8NaO5 and a molecular weight of 1262.65 g/mol.

Molecular Properties

Compound NameCID 158312655
PubChem CID158312655
Molecular FormulaC62H85BClF9N8NaO5
Molecular Weight1262.65 g/mol
Exact Mass1261.62
IUPAC Name—
SMILESCC1CN(Cc2ccccc2)CCC1=O.CC1CN(Cc2ccccc2)CCC1O.CC1CNCCC1O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1O.FC(F)(F)c1ccc(Cl)nc1.[B].[H-].[H][H].[Na+]
InChIInChI=1S/C13H19NO.C13H17NO.2C12H15F3N2O.C6H3ClF3N.C6H13NO.B.Na.H2.H/c2*1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12;2*1-8-7-17(5-4-10(8)18)11-3-2-9(6-16-11)12(13,14)15;7-5-2-1-4(3-11-5)6(8,9)10;1-5-4-7-3-2-6(5)8;;;;/h2-6,11,13,15H,7-10H2,1H3;2-6,11H,7-10H2,1H3;2*2-3,6,8,10,18H,4-5,7H2,1H3;1-3H;5-8H,2-4H2,1H3;;;1H;/q;;;;;;;+1;;-1/t;;8-,10+;8-,10-;;;;;;/m..00....../s1
InChIKeyJPHAMSAQQIWUES-FREOUXNWSA-N
XLogP8.31
TPSA161.65 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.65
LogP ≤ 58.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 158781987
CID 158781987
2-Chloro-5-(trifluoromethyl)pyridine;ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate;piperidine-4-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
CID 158909694
N-benzylethanamine;1-[(4-chlorophenyl)methyl]-4-ethylpiperazine;1-(2-cyclohexylethyl)-4-ethylpiperazine;1-ethyl-4-(4-fluorophenyl)piperazine;N-ethyl-N-methylpyridin-2-amine;1-ethylpiperidine;1-ethylpiperidin-4-ol;1-ethyl-4-(trifluoromethyl)piperidine;methane
CID 159037111
1-(3-chloro-5-ethenyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide;1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-one;[1-(3-chloro-5-ethenyl-2-pyridinyl)piperidin-4-yl] trifluoromethanesulfonate;ethane
CID 159941145
CID 160302557
CID 160302557
1-[(4-chlorophenyl)methyl]-4-ethylpiperazine;1-(2-cyclohexylethyl)-4-ethylpiperazine;1-ethyl-4-[(4-fluorophenyl)methyl]piperazine;N-ethyl-N-methylpyridin-2-amine;1-ethylpiperidine;1-ethylpiperidin-4-ol;1-ethyl-4-(trifluoromethyl)piperidine;methane
CID 160609202
2-Chloro-5-methylpyridine;methane;1-(5-methyl-2-pyridinyl)piperidin-4-ol;piperidin-4-ol
CID 161741807

Frequently Asked Questions

What is the IUPAC name of CID 158312655?
The IUPAC name of CID 158312655 (CID 158312655) is not available.
What is the SMILES notation for CID 158312655?
The canonical SMILES for CID 158312655 is CC1CN(Cc2ccccc2)CCC1=O.CC1CN(Cc2ccccc2)CCC1O.CC1CNCCC1O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@@H]1O.C[C@H]1CN(c2ccc(C(F)(F)F)cn2)CC[C@H]1O.FC(F)(F)c1ccc(Cl)nc1.[B].[H-].[H][H].[Na+].
What is the InChIKey of CID 158312655?
The InChIKey is JPHAMSAQQIWUES-FREOUXNWSA-N. The full InChI is InChI=1S/C13H19NO.C13H17NO.2C12H15F3N2O.C6H3ClF3N.C6H13NO.B.Na.H2.H/c2*1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12;2*1-8-7-17(5-4-10(8)18)11-3-2-9(6-16-11)12(13,14)15;7-5-2-1-4(3-11-5)6(8,9)10;1-5-4-7-3-2-6(5)8;;;;/h2-6,11,13,15H,7-10H2,1H3;2-6,11H,7-10H2,1H3;2*2-3,6,8,10,18H,4-5,7H2,1H3;1-3H;5-8H,2-4H2,1H3;;;1H;/q;;;;;;;+1;;-1/t;;8-,10+;8-,10-;;;;;;/m..00....../s1.
What are the key properties of CID 158312655?
CID 158312655 has a molecular weight of 1262.65 g/mol, XLogP of 8.31, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158312655 is sourced from PubChem (CID 158312655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).