CID 156822926

C22H31B2ClF3N3O3 — CID 156822926

IUPAC—
SMILESC1CC1.C=O.CC.[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(N)C(=O)NC
InChIInChI=1S/C16H17B2ClF3N3O2.C3H6.C2H6.CH2O/c1-7-8-5-10(16(20,21)22)11(19)6-9(8)15(17,18)25(7)13(26)4-3-12(23)14(27)24-2;1-2-3-1;2*1-2/h5-7,12H,3-4,23H2,1-2H3,(H,24,27);1-3H2;1-2H3;1H2
InChIKeyYMAZJQMVNJOXRT-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.57
Rot. Bonds4

About CID 156822926

CID 156822926 (PubChem CID 156822926) has the molecular formula C22H31B2ClF3N3O3 and a molecular weight of 499.58 g/mol.

Molecular Properties

Compound NameCID 156822926
PubChem CID156822926
Molecular FormulaC22H31B2ClF3N3O3
Molecular Weight499.58 g/mol
Exact Mass499.22
IUPAC Name—
SMILESC1CC1.C=O.CC.[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(N)C(=O)NC
InChIInChI=1S/C16H17B2ClF3N3O2.C3H6.C2H6.CH2O/c1-7-8-5-10(16(20,21)22)11(19)6-9(8)15(17,18)25(7)13(26)4-3-12(23)14(27)24-2;1-2-3-1;2*1-2/h5-7,12H,3-4,23H2,1-2H3,(H,24,27);1-3H2;1-2H3;1H2
InChIKeyYMAZJQMVNJOXRT-UHFFFAOYSA-N
XLogP3.57
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67460669
(2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67461494
US20240299360, Example 41
CID 156823008
US20240299360, Example 41-1
CID 156823051
US20240299360, Example 40
CID 156823160
US20240299360, Example 71-1
CID 156823206
(2R)-N-[1-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]-5-oxopyrrolidine-2-carboxamide
CID 99835354
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 42641012
3-[5-[[[2-(3-Chloro-4-methylphenyl)-2,2-difluoroethyl]amino]methyl]-1,3-dihydroisoindol-2-yl]piperidin-2-one
CID 144997331
5-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822864
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
CID 156822886
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156822887

Frequently Asked Questions

What is the IUPAC name of CID 156822926?
The IUPAC name of CID 156822926 (CID 156822926) is not available.
What is the SMILES notation for CID 156822926?
The canonical SMILES for CID 156822926 is C1CC1.C=O.CC.[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(N)C(=O)NC.
What is the InChIKey of CID 156822926?
The InChIKey is YMAZJQMVNJOXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17B2ClF3N3O2.C3H6.C2H6.CH2O/c1-7-8-5-10(16(20,21)22)11(19)6-9(8)15(17,18)25(7)13(26)4-3-12(23)14(27)24-2;1-2-3-1;2*1-2/h5-7,12H,3-4,23H2,1-2H3,(H,24,27);1-3H2;1-2H3;1H2.
What are the key properties of CID 156822926?
CID 156822926 has a molecular weight of 499.58 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156822926 is sourced from PubChem (CID 156822926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).