CID 168899591

C24H21B3F3N3O3 — CID 168899591

IUPAC—
SMILES[B]C1([B])C(=O)N(C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2)C(=O)C1([B])C
InChIInChI=1S/C24H21B3F3N3O3/c1-22(25)20(35)33(21(36)23(22,26)27)18(15-6-3-2-4-7-15)19(34)32-12-10-31(11-13-32)17-9-5-8-16(14-17)24(28,29)30/h2-9,14,18H,10-13H2,1H3
InChIKeyGDTBGIQYCWCTPK-UHFFFAOYSA-N
MW488.88 g/mol
LogP2.26
Rot. Bonds4

About CID 168899591

CID 168899591 (PubChem CID 168899591) has the molecular formula C24H21B3F3N3O3 and a molecular weight of 488.88 g/mol.

Molecular Properties

Compound NameCID 168899591
PubChem CID168899591
Molecular FormulaC24H21B3F3N3O3
Molecular Weight488.88 g/mol
Exact Mass489.18
IUPAC Name—
SMILES[B]C1([B])C(=O)N(C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2)C(=O)C1([B])C
InChIInChI=1S/C24H21B3F3N3O3/c1-22(25)20(35)33(21(36)23(22,26)27)18(15-6-3-2-4-7-15)19(34)32-12-10-31(11-13-32)17-9-5-8-16(14-17)24(28,29)30/h2-9,14,18H,10-13H2,1H3
InChIKeyGDTBGIQYCWCTPK-UHFFFAOYSA-N
XLogP2.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] carbamate
CID 175584788
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 118427533
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
[(2S)-3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]urea
CID 51968388
1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 46832362
N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199208
N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
CID 4222798
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
2-phenyl-2-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42911831
(1-aminocyclopentyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828301

Frequently Asked Questions

What is the IUPAC name of CID 168899591?
The IUPAC name of CID 168899591 (CID 168899591) is not available.
What is the SMILES notation for CID 168899591?
The canonical SMILES for CID 168899591 is [B]C1([B])C(=O)N(C(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2)C(=O)C1([B])C.
What is the InChIKey of CID 168899591?
The InChIKey is GDTBGIQYCWCTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21B3F3N3O3/c1-22(25)20(35)33(21(36)23(22,26)27)18(15-6-3-2-4-7-15)19(34)32-12-10-31(11-13-32)17-9-5-8-16(14-17)24(28,29)30/h2-9,14,18H,10-13H2,1H3.
What are the key properties of CID 168899591?
CID 168899591 has a molecular weight of 488.88 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168899591 is sourced from PubChem (CID 168899591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).