CID 174096941

C19H20BFN2O3 — CID 174096941

IUPAC—
SMILES[B]N1CCC(c2cccc(OCc3cccc(C(=O)OC)c3F)n2)CC1
InChIInChI=1S/C19H20BFN2O3/c1-25-19(24)15-5-2-4-14(18(15)21)12-26-17-7-3-6-16(22-17)13-8-10-23(20)11-9-13/h2-7,13H,8-12H2,1H3
InChIKeyRBUGNUATWZWYQL-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.85
Rot. Bonds5

About CID 174096941

CID 174096941 (PubChem CID 174096941) has the molecular formula C19H20BFN2O3 and a molecular weight of 354.19 g/mol.

Molecular Properties

Compound NameCID 174096941
PubChem CID174096941
Molecular FormulaC19H20BFN2O3
Molecular Weight354.19 g/mol
Exact Mass354.16
IUPAC Name—
SMILES[B]N1CCC(c2cccc(OCc3cccc(C(=O)OC)c3F)n2)CC1
InChIInChI=1S/C19H20BFN2O3/c1-25-19(24)15-5-2-4-14(18(15)21)12-26-17-7-3-6-16(22-17)13-8-10-23(20)11-9-13/h2-7,13H,8-12H2,1H3
InChIKeyRBUGNUATWZWYQL-UHFFFAOYSA-N
XLogP2.85
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174096666
CID 174096666
4-[6-[(3-fluoro-4-methoxycarbonylphenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylic acid
CID 175721656
tert-butyl 4-[6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
CID 163253222
methyl 3-bromo-4-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]benzoate
CID 175721728
methyl 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]cyclohexyl]acetate
CID 155190470
3-methoxy-4-[[6-(1-methylpiperidin-4-yl)-2-pyridinyl]oxymethyl]benzoic acid
CID 167016002
2-[[4-[6-[(3-acetyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167015921
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate
CID 178135601
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
methyl 2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluoro-5-methylphenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 167016036
methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 162352374
4-[6-[(4-acetyl-2-cyclopropyloxyphenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylic acid
CID 175721621

Frequently Asked Questions

What is the IUPAC name of CID 174096941?
The IUPAC name of CID 174096941 (CID 174096941) is not available.
What is the SMILES notation for CID 174096941?
The canonical SMILES for CID 174096941 is [B]N1CCC(c2cccc(OCc3cccc(C(=O)OC)c3F)n2)CC1.
What is the InChIKey of CID 174096941?
The InChIKey is RBUGNUATWZWYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BFN2O3/c1-25-19(24)15-5-2-4-14(18(15)21)12-26-17-7-3-6-16(22-17)13-8-10-23(20)11-9-13/h2-7,13H,8-12H2,1H3.
What are the key properties of CID 174096941?
CID 174096941 has a molecular weight of 354.19 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096941 is sourced from PubChem (CID 174096941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).