CID 175626905

C21H40BFN4O2 — CID 175626905

IUPAC—
SMILES[B]C(F)(COC(C)C)CN1CC(C)N(CC(=O)N2CCN(C(C)C)CC2)C(C)C1
InChIInChI=1S/C21H40BFN4O2/c1-16(2)25-7-9-26(10-8-25)20(28)13-27-18(5)11-24(12-19(27)6)14-21(22,23)15-29-17(3)4/h16-19H,7-15H2,1-6H3
InChIKeyNQIBQJZYVIREKR-UHFFFAOYSA-N
MW410.39 g/mol
LogP1.19
Rot. Bonds8

About CID 175626905

CID 175626905 (PubChem CID 175626905) has the molecular formula C21H40BFN4O2 and a molecular weight of 410.39 g/mol.

Molecular Properties

Compound NameCID 175626905
PubChem CID175626905
Molecular FormulaC21H40BFN4O2
Molecular Weight410.39 g/mol
Exact Mass410.32
IUPAC Name—
SMILES[B]C(F)(COC(C)C)CN1CC(C)N(CC(=O)N2CCN(C(C)C)CC2)C(C)C1
InChIInChI=1S/C21H40BFN4O2/c1-16(2)25-7-9-26(10-8-25)20(28)13-27-18(5)11-24(12-19(27)6)14-21(22,23)15-29-17(3)4/h16-19H,7-15H2,1-6H3
InChIKeyNQIBQJZYVIREKR-UHFFFAOYSA-N
XLogP1.19
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.19
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

2-[4-(2,2-Difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170371807
2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170529535
2-[4-(2,2-Difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 170569501
2-[4-(3-Butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane
CID 170569541
2-[4-(2,2-Difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175626909
2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175626914
2-[4-(2,2-Difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 175629692
2-[4-(2,2-Difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 175635797
2-[4-(3-Butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone
CID 170569542
2-[2,6-Dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone
CID 170361676
2-[2,6-Dimethyl-4-(2-propan-2-yloxyethyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170361677
2-[2,6-Dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170363840

Frequently Asked Questions

What is the IUPAC name of CID 175626905?
The IUPAC name of CID 175626905 (CID 175626905) is not available.
What is the SMILES notation for CID 175626905?
The canonical SMILES for CID 175626905 is [B]C(F)(COC(C)C)CN1CC(C)N(CC(=O)N2CCN(C(C)C)CC2)C(C)C1.
What is the InChIKey of CID 175626905?
The InChIKey is NQIBQJZYVIREKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40BFN4O2/c1-16(2)25-7-9-26(10-8-25)20(28)13-27-18(5)11-24(12-19(27)6)14-21(22,23)15-29-17(3)4/h16-19H,7-15H2,1-6H3.
What are the key properties of CID 175626905?
CID 175626905 has a molecular weight of 410.39 g/mol, XLogP of 1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175626905 is sourced from PubChem (CID 175626905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).