CID 165399094

C27H38B2ClF3N4O5 — CID 165399094

IUPAC—
SMILESC1CC1.CC(C)C(N)C(=O)OCN(C)C.[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(C=O)NC=O
InChIInChI=1S/C16H14B2ClF3N2O3.C8H18N2O2.C3H6/c1-8-10-4-12(16(20,21)22)13(19)5-11(10)15(17,18)24(8)14(27)3-2-9(6-25)23-7-26;1-6(2)7(9)8(11)12-5-10(3)4;1-2-3-1/h4-9H,2-3H2,1H3,(H,23,26);6-7H,5,9H2,1-4H3;1-3H2
InChIKeyCWFSYJPDSOWDOX-UHFFFAOYSA-N
MW612.70 g/mol
LogP3.01
Rot. Bonds10

About CID 165399094

CID 165399094 (PubChem CID 165399094) has the molecular formula C27H38B2ClF3N4O5 and a molecular weight of 612.70 g/mol.

Molecular Properties

Compound NameCID 165399094
PubChem CID165399094
Molecular FormulaC27H38B2ClF3N4O5
Molecular Weight612.70 g/mol
Exact Mass612.27
IUPAC Name—
SMILESC1CC1.CC(C)C(N)C(=O)OCN(C)C.[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(C=O)NC=O
InChIInChI=1S/C16H14B2ClF3N2O3.C8H18N2O2.C3H6/c1-8-10-4-12(16(20,21)22)13(19)5-11(10)15(17,18)24(8)14(27)3-2-9(6-25)23-7-26;1-6(2)7(9)8(11)12-5-10(3)4;1-2-3-1/h4-9H,2-3H2,1H3,(H,23,26);6-7H,5,9H2,1-4H3;1-3H2
InChIKeyCWFSYJPDSOWDOX-UHFFFAOYSA-N
XLogP3.01
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822864
CID 156822926
CID 156822926
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822957
CID 156823066
CID 156823066
[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate
CID 165399076
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl 2-amino-3-methylbutanoate
CID 165399102
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide;methoxymethyl(methyl)azanide;tungsten
CID 165399149
[[5-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate
CID 167224355
CID 156822927
CID 156822927
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]formamide
CID 156823102
CID 165399095
CID 165399095
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide
CID 165399150

Frequently Asked Questions

What is the IUPAC name of CID 165399094?
The IUPAC name of CID 165399094 (CID 165399094) is not available.
What is the SMILES notation for CID 165399094?
The canonical SMILES for CID 165399094 is C1CC1.CC(C)C(N)C(=O)OCN(C)C.[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(C=O)NC=O.
What is the InChIKey of CID 165399094?
The InChIKey is CWFSYJPDSOWDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14B2ClF3N2O3.C8H18N2O2.C3H6/c1-8-10-4-12(16(20,21)22)13(19)5-11(10)15(17,18)24(8)14(27)3-2-9(6-25)23-7-26;1-6(2)7(9)8(11)12-5-10(3)4;1-2-3-1/h4-9H,2-3H2,1H3,(H,23,26);6-7H,5,9H2,1-4H3;1-3H2.
What are the key properties of CID 165399094?
CID 165399094 has a molecular weight of 612.70 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165399094 is sourced from PubChem (CID 165399094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).