CID 174067264

C21H23BF4N4O3 — CID 174067264

IUPAC—
SMILES[B]C(O)(Oc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCNCC2)cc1)C(F)(F)F
InChIInChI=1S/C21H23BF4N4O3/c22-20(32,21(24,25)26)33-18-5-1-14(2-6-18)11-29-19(31)30(17-7-9-27-10-8-17)13-16-4-3-15(23)12-28-16/h1-6,12,17,27,32H,7-11,13H2,(H,29,31)
InChIKeyUUOSBTLERDCIBD-UHFFFAOYSA-N
MW466.24 g/mol
LogP2.44
Rot. Bonds7

About CID 174067264

CID 174067264 (PubChem CID 174067264) has the molecular formula C21H23BF4N4O3 and a molecular weight of 466.24 g/mol.

Molecular Properties

Compound NameCID 174067264
PubChem CID174067264
Molecular FormulaC21H23BF4N4O3
Molecular Weight466.24 g/mol
Exact Mass466.18
IUPAC Name—
SMILES[B]C(O)(Oc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCNCC2)cc1)C(F)(F)F
InChIInChI=1S/C21H23BF4N4O3/c22-20(32,21(24,25)26)33-18-5-1-14(2-6-18)11-29-19(31)30(17-7-9-27-10-8-17)13-16-4-3-15(23)12-28-16/h1-6,12,17,27,32H,7-11,13H2,(H,29,31)
InChIKeyUUOSBTLERDCIBD-UHFFFAOYSA-N
XLogP2.44
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.24
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-piperidin-4-ylurea
CID 68759202
methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46935344
1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 162318410
1-[(4-chloro-2-fluorophenyl)methyl]-1-piperidin-4-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 162323862
1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea
CID 155804667
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 162306396
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998

Frequently Asked Questions

What is the IUPAC name of CID 174067264?
The IUPAC name of CID 174067264 (CID 174067264) is not available.
What is the SMILES notation for CID 174067264?
The canonical SMILES for CID 174067264 is [B]C(O)(Oc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCNCC2)cc1)C(F)(F)F.
What is the InChIKey of CID 174067264?
The InChIKey is UUOSBTLERDCIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF4N4O3/c22-20(32,21(24,25)26)33-18-5-1-14(2-6-18)11-29-19(31)30(17-7-9-27-10-8-17)13-16-4-3-15(23)12-28-16/h1-6,12,17,27,32H,7-11,13H2,(H,29,31).
What are the key properties of CID 174067264?
CID 174067264 has a molecular weight of 466.24 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174067264 is sourced from PubChem (CID 174067264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).