CID 156822927

C16H17B2ClF3N3O2 — CID 156822927

IUPAC—
SMILES[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(N)C(=O)NC
InChIInChI=1S/C16H17B2ClF3N3O2/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/h5-7,12H,3-4,23H2,1-2H3,(H,24,27)
InChIKeyRZJOJEXAQHYRTA-UHFFFAOYSA-N
MW397.40 g/mol
LogP1.56
Rot. Bonds4

About CID 156822927

CID 156822927 (PubChem CID 156822927) has the molecular formula C16H17B2ClF3N3O2 and a molecular weight of 397.40 g/mol.

Molecular Properties

Compound NameCID 156822927
PubChem CID156822927
Molecular FormulaC16H17B2ClF3N3O2
Molecular Weight397.40 g/mol
Exact Mass397.11
IUPAC Name—
SMILES[B]C1([B])c2cc(Cl)c(C(F)(F)F)cc2C(C)N1C(=O)CCC(N)C(=O)NC
InChIInChI=1S/C16H17B2ClF3N3O2/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/h5-7,12H,3-4,23H2,1-2H3,(H,24,27)
InChIKeyRZJOJEXAQHYRTA-UHFFFAOYSA-N
XLogP1.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865008
(2S)-N-[(3-chloro-2-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458131
(2S)-N-[(4-chloro-2-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458890
(2S)-N-[(2,4-dichloro-6-methylphenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67459221
(2R)-N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67459884
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-(2,2-dimethylpropyl)-5-oxoprolinamide
CID 67460075
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-(1-methylethyl)-5-oxoprolinamide
CID 67460667
(2R)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67460669
(2S)-N-[(3-chloro-2-methylphenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67460694
(2S)-N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67460780
(2S)-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67461229
(2S)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67461494

Frequently Asked Questions

What is the IUPAC name of CID 156822927?
The IUPAC name of CID 156822927 (CID 156822927) is not available.
What is the SMILES notation for CID 156822927?
The canonical SMILES for CID 156822927 is [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 156822927?
The InChIKey is RZJOJEXAQHYRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17B2ClF3N3O2/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/h5-7,12H,3-4,23H2,1-2H3,(H,24,27).
What are the key properties of CID 156822927?
CID 156822927 has a molecular weight of 397.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156822927 is sourced from PubChem (CID 156822927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).