CID 171658486

C25H28BF3N4O2 — CID 171658486

IUPAC—
SMILESCOC1CCN(C(=O)N(C)C)C1.[B]c1cc(NCc2cccc(C(F)F)c2F)c2ccccc2n1
InChIInChI=1S/C17H12BF3N2.C8H16N2O2/c18-15-8-14(11-5-1-2-7-13(11)23-15)22-9-10-4-3-6-12(16(10)19)17(20)21;1-9(2)8(11)10-5-4-7(6-10)12-3/h1-8,17H,9H2,(H,22,23);7H,4-6H2,1-3H3
InChIKeyLDWWPEOUDKFYPX-UHFFFAOYSA-N
MW484.33 g/mol
LogP4.11
Rot. Bonds5

About CID 171658486

CID 171658486 (PubChem CID 171658486) has the molecular formula C25H28BF3N4O2 and a molecular weight of 484.33 g/mol.

Molecular Properties

Compound NameCID 171658486
PubChem CID171658486
Molecular FormulaC25H28BF3N4O2
Molecular Weight484.33 g/mol
Exact Mass484.23
IUPAC Name—
SMILESCOC1CCN(C(=O)N(C)C)C1.[B]c1cc(NCc2cccc(C(F)F)c2F)c2ccccc2n1
InChIInChI=1S/C17H12BF3N2.C8H16N2O2/c18-15-8-14(11-5-1-2-7-13(11)23-15)22-9-10-4-3-6-12(16(10)19)17(20)21;1-9(2)8(11)10-5-4-7(6-10)12-3/h1-8,17H,9H2,(H,22,23);7H,4-6H2,1-3H3
InChIKeyLDWWPEOUDKFYPX-UHFFFAOYSA-N
XLogP4.11
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 171658362
CID 171658362
(3R)-3-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 167980238
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 170555763
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)quinolin-4-amine
CID 167185610
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
CID 174336933
CID 174336933
(2R)-2-(2-chlorophenyl)-2-[(3-methoxypyrrolidine-1-carbonyl)amino]acetic acid
CID 107316188
2-(3-methoxypyrrolidin-1-yl)quinoline-4-carboxylic acid
CID 103534285
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165407608
(3R)-3-[(3-methoxyazetidine-1-carbonyl)amino]-3-naphthalen-1-ylpropanoic acid
CID 167979218
N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide
CID 89026061

Frequently Asked Questions

What is the IUPAC name of CID 171658486?
The IUPAC name of CID 171658486 (CID 171658486) is not available.
What is the SMILES notation for CID 171658486?
The canonical SMILES for CID 171658486 is COC1CCN(C(=O)N(C)C)C1.[B]c1cc(NCc2cccc(C(F)F)c2F)c2ccccc2n1.
What is the InChIKey of CID 171658486?
The InChIKey is LDWWPEOUDKFYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BF3N2.C8H16N2O2/c18-15-8-14(11-5-1-2-7-13(11)23-15)22-9-10-4-3-6-12(16(10)19)17(20)21;1-9(2)8(11)10-5-4-7(6-10)12-3/h1-8,17H,9H2,(H,22,23);7H,4-6H2,1-3H3.
What are the key properties of CID 171658486?
CID 171658486 has a molecular weight of 484.33 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171658486 is sourced from PubChem (CID 171658486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).