CID 171831968

C22H21BF3N5O2 — CID 171831968

IUPAC—
SMILES[B]c1cccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C22H21BF3N5O2/c1-29-7-9-30(10-8-29)22(32)31(17-4-2-3-16(23)12-17)13-15-6-5-14(11-18(15)24)20-27-28-21(33-20)19(25)26/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyVXTIJVYKTPADTB-UHFFFAOYSA-N
MW455.25 g/mol
LogP2.98
Rot. Bonds5

About CID 171831968

CID 171831968 (PubChem CID 171831968) has the molecular formula C22H21BF3N5O2 and a molecular weight of 455.25 g/mol.

Molecular Properties

Compound NameCID 171831968
PubChem CID171831968
Molecular FormulaC22H21BF3N5O2
Molecular Weight455.25 g/mol
Exact Mass455.17
IUPAC Name—
SMILES[B]c1cccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C22H21BF3N5O2/c1-29-7-9-30(10-8-29)22(32)31(17-4-2-3-16(23)12-17)13-15-6-5-14(11-18(15)24)20-27-28-21(33-20)19(25)26/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyVXTIJVYKTPADTB-UHFFFAOYSA-N
XLogP2.98
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 52.98
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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 140894014
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 140894919
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894217
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 140895045
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
CID 140894566
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895019
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide
CID 170591405
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidine-1-carboxamide
CID 159267222
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-(4-pyridin-4-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894550
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-2-thia-6-azaspiro[3.3]heptane-6-carboxamide
CID 171513953
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-formylimino-N-phenyl-1,4-thiazinane-4-carboxamide;methoxymethane
CID 171513894
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 158318329

Frequently Asked Questions

What is the IUPAC name of CID 171831968?
The IUPAC name of CID 171831968 (CID 171831968) is not available.
What is the SMILES notation for CID 171831968?
The canonical SMILES for CID 171831968 is [B]c1cccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of CID 171831968?
The InChIKey is VXTIJVYKTPADTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BF3N5O2/c1-29-7-9-30(10-8-29)22(32)31(17-4-2-3-16(23)12-17)13-15-6-5-14(11-18(15)24)20-27-28-21(33-20)19(25)26/h2-6,11-12,19H,7-10,13H2,1H3.
What are the key properties of CID 171831968?
CID 171831968 has a molecular weight of 455.25 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171831968 is sourced from PubChem (CID 171831968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).