CID 89216463

C21H26BF3N4 — CID 89216463

IUPAC—
SMILES[B]N1CCC(C#N)(N2CCN(C3CCc4ccc(C(F)(F)F)cc43)C(C)C2)CC1
InChIInChI=1S/C21H26BF3N4/c1-15-13-27(20(14-26)6-8-28(22)9-7-20)10-11-29(15)19-5-3-16-2-4-17(12-18(16)19)21(23,24)25/h2,4,12,15,19H,3,5-11,13H2,1H3
InChIKeyVLYXSRYPWCZRJI-UHFFFAOYSA-N
MW402.27 g/mol
LogP3.14
Rot. Bonds2

About CID 89216463

CID 89216463 (PubChem CID 89216463) has the molecular formula C21H26BF3N4 and a molecular weight of 402.27 g/mol.

Molecular Properties

Compound NameCID 89216463
PubChem CID89216463
Molecular FormulaC21H26BF3N4
Molecular Weight402.27 g/mol
Exact Mass402.22
IUPAC Name—
SMILES[B]N1CCC(C#N)(N2CCN(C3CCc4ccc(C(F)(F)F)cc43)C(C)C2)CC1
InChIInChI=1S/C21H26BF3N4/c1-15-13-27(20(14-26)6-8-28(22)9-7-20)10-11-29(15)19-5-3-16-2-4-17(12-18(16)19)21(23,24)25/h2,4,12,15,19H,3,5-11,13H2,1H3
InChIKeyVLYXSRYPWCZRJI-UHFFFAOYSA-N
XLogP3.14
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid
CID 68742148
(1R)-1-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 118084320
(2S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-methyl-4-(4-methylpiperidin-4-yl)piperazine
CID 59212620
N-[(1R)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propane-2-sulfinamide
CID 89491077
[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid
CID 163673860
6-tert-butyl-2,3-dihydro-1H-indene-1-carbonitrile
CID 55264301
2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylic acid
CID 106745469
tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 154450579
(1R)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 29415647
2-cyclopropyl-4-(trifluoromethyl)benzonitrile
CID 90241288
[4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone
CID 11657144
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine
CID 79374347

Frequently Asked Questions

What is the IUPAC name of CID 89216463?
The IUPAC name of CID 89216463 (CID 89216463) is not available.
What is the SMILES notation for CID 89216463?
The canonical SMILES for CID 89216463 is [B]N1CCC(C#N)(N2CCN(C3CCc4ccc(C(F)(F)F)cc43)C(C)C2)CC1.
What is the InChIKey of CID 89216463?
The InChIKey is VLYXSRYPWCZRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BF3N4/c1-15-13-27(20(14-26)6-8-28(22)9-7-20)10-11-29(15)19-5-3-16-2-4-17(12-18(16)19)21(23,24)25/h2,4,12,15,19H,3,5-11,13H2,1H3.
What are the key properties of CID 89216463?
CID 89216463 has a molecular weight of 402.27 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89216463 is sourced from PubChem (CID 89216463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).