CID 147454584

C18H24BF3N2O2 — CID 147454584

IUPAC—
SMILES[B]CCCCC(N)(C(=O)O)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24BF3N2O2/c19-9-2-1-8-17(23,16(25)26)15-7-10-24(12-15)11-13-3-5-14(6-4-13)18(20,21)22/h3-6,15H,1-2,7-12,23H2,(H,25,26)/t15-,17?/m1/s1
InChIKeyGOUYFDSSFZGDFH-LDCVWXEPSA-N
MW368.21 g/mol
LogP3.07
Rot. Bonds8

About CID 147454584

CID 147454584 (PubChem CID 147454584) has the molecular formula C18H24BF3N2O2 and a molecular weight of 368.21 g/mol.

Molecular Properties

Compound NameCID 147454584
PubChem CID147454584
Molecular FormulaC18H24BF3N2O2
Molecular Weight368.21 g/mol
Exact Mass368.19
IUPAC Name—
SMILES[B]CCCCC(N)(C(=O)O)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H24BF3N2O2/c19-9-2-1-8-17(23,16(25)26)15-7-10-24(12-15)11-13-3-5-14(6-4-13)18(20,21)22/h3-6,15H,1-2,7-12,23H2,(H,25,26)/t15-,17?/m1/s1
InChIKeyGOUYFDSSFZGDFH-LDCVWXEPSA-N
XLogP3.07
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
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CID 154293983
2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 66833018
2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
CID 66832969
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CID 88582545
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
CID 140831266
CID 123730210
CID 123730210
N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 171336018
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
1-amino-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]cyclopentane-1-carboxamide
CID 119888114
[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 55209715
(2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride
CID 142764606

Frequently Asked Questions

What is the IUPAC name of CID 147454584?
The IUPAC name of CID 147454584 (CID 147454584) is not available.
What is the SMILES notation for CID 147454584?
The canonical SMILES for CID 147454584 is [B]CCCCC(N)(C(=O)O)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of CID 147454584?
The InChIKey is GOUYFDSSFZGDFH-LDCVWXEPSA-N. The full InChI is InChI=1S/C18H24BF3N2O2/c19-9-2-1-8-17(23,16(25)26)15-7-10-24(12-15)11-13-3-5-14(6-4-13)18(20,21)22/h3-6,15H,1-2,7-12,23H2,(H,25,26)/t15-,17?/m1/s1.
What are the key properties of CID 147454584?
CID 147454584 has a molecular weight of 368.21 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147454584 is sourced from PubChem (CID 147454584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).