1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea

C22H24FN7O3 — CID 644508

IUPAC1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H24FN7O3/c23-16-2-4-17(5-3-16)24-22(31)25-18-7-9-29(10-8-18)13-21-26-27-28-30(21)12-15-1-6-19-20(11-15)33-14-32-19/h1-6,11,18H,7-10,12-14H2,(H2,24,25,31)
InChIKeyFHNYKTXNRALZEC-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.38
Rot. Bonds6

About 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea

1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea (PubChem CID 644508) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
PubChem CID644508
Molecular FormulaC22H24FN7O3
Molecular Weight453.48 g/mol
Exact Mass453.19
IUPAC Name1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H24FN7O3/c23-16-2-4-17(5-3-16)24-22(31)25-18-7-9-29(10-8-18)13-21-26-27-28-30(21)12-15-1-6-19-20(11-15)33-14-32-19/h1-6,11,18H,7-10,12-14H2,(H2,24,25,31)
InChIKeyFHNYKTXNRALZEC-UHFFFAOYSA-N
XLogP2.38
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea with MolForge

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Related Compounds

7-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(3-hydroxy-propyl)-amino]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 644510
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647593
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 649320
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
7-[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 654639
6-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-N-phenyl-1,3,5-triazine-2,4-diamine
CID 667103
1-[8-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-cyclohexyl-urea
CID 3220716
1-[8-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-phenyl-urea
CID 3220717
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-3-(3-methoxy-phenyl)-urea
CID 3221044
3-[(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-piperidin-1-yl-methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 649395
1-[[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-fluorophenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 16192878

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea (CID 644508) is 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea?
The InChIKey is FHNYKTXNRALZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O3/c23-16-2-4-17(5-3-16)24-22(31)25-18-7-9-29(10-8-18)13-21-26-27-28-30(21)12-15-1-6-19-20(11-15)33-14-32-19/h1-6,11,18H,7-10,12-14H2,(H2,24,25,31).
What are the key properties of 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea?
1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea has a molecular weight of 453.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 644508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).