CID 174952895

C21H29BFNO3 — CID 174952895

IUPAC—
SMILES[B]OC(=O)C(CCCC)CCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29BFNO3/c1-2-3-5-18(21(26)27-22)6-4-13-24-14-11-17(12-15-24)20(25)16-7-9-19(23)10-8-16/h7-10,17-18H,2-6,11-15H2,1H3
InChIKeyHBYBVVHNZGIGHZ-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.93
Rot. Bonds10

About CID 174952895

CID 174952895 (PubChem CID 174952895) has the molecular formula C21H29BFNO3 and a molecular weight of 373.28 g/mol.

Molecular Properties

Compound NameCID 174952895
PubChem CID174952895
Molecular FormulaC21H29BFNO3
Molecular Weight373.28 g/mol
Exact Mass373.22
IUPAC Name—
SMILES[B]OC(=O)C(CCCC)CCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29BFNO3/c1-2-3-5-18(21(26)27-22)6-4-13-24-14-11-17(12-15-24)20(25)16-7-9-19(23)10-8-16/h7-10,17-18H,2-6,11-15H2,1H3
InChIKeyHBYBVVHNZGIGHZ-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
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(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
CID 175323553
CID 175323553
[1-[3-[3-(dibutylamino)phenoxy]propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67697538
1-[6-[4-(4-fluorobenzoyl)piperidin-1-yl]hexyl]-2-methylguanidine
CID 139798430
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 23037304
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile
CID 19747725
(4-fluorophenyl)-[1-[2-[(1R,3S)-3-methylcyclopentyl]ethyl]piperidin-4-yl]methanone;methane
CID 158052051
(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
CID 57162230

Frequently Asked Questions

What is the IUPAC name of CID 174952895?
The IUPAC name of CID 174952895 (CID 174952895) is not available.
What is the SMILES notation for CID 174952895?
The canonical SMILES for CID 174952895 is [B]OC(=O)C(CCCC)CCCN1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of CID 174952895?
The InChIKey is HBYBVVHNZGIGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BFNO3/c1-2-3-5-18(21(26)27-22)6-4-13-24-14-11-17(12-15-24)20(25)16-7-9-19(23)10-8-16/h7-10,17-18H,2-6,11-15H2,1H3.
What are the key properties of CID 174952895?
CID 174952895 has a molecular weight of 373.28 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174952895 is sourced from PubChem (CID 174952895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).