1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea

C22H26FN7O2 — CID 645133

IUPAC1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H26FN7O2/c1-32-20-4-2-3-19(13-20)25-22(31)24-18-9-11-29(12-10-18)15-21-26-27-28-30(21)14-16-5-7-17(23)8-6-16/h2-8,13,18H,9-12,14-15H2,1H3,(H2,24,25,31)
InChIKeyZQXQOFISQNXAPJ-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.66
Rot. Bonds7

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

1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea (PubChem CID 645133) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea
PubChem CID645133
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H26FN7O2/c1-32-20-4-2-3-19(13-20)25-22(31)24-18-9-11-29(12-10-18)15-21-26-27-28-30(21)14-16-5-7-17(23)8-6-16/h2-8,13,18H,9-12,14-15H2,1H3,(H2,24,25,31)
InChIKeyZQXQOFISQNXAPJ-UHFFFAOYSA-N
XLogP2.66
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R,4S)-N-ethyl-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 9828715
(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 57390402
(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride
CID 57395690
1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(3-methoxyphenyl)-1-phenyl-urea
CID 44455033
3-{Azepan-1-yl-[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-methyl}-7-methoxy-1H-quinolin-2-one
CID 645819
3-{Azepan-1-yl-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-methyl}-7-methoxy-1H-quinolin-2-one
CID 646154
1-(2-Ethoxy-phenyl)-3-[9-(1-phenethyl-1H-tetrazol-5-ylmethyl)-9-aza-bicyclo[3.3.1]non-3-yl]-urea
CID 647224
3-[1-azepanyl-[1-(phenylmethyl)-5-tetrazolyl]methyl]-7-methoxy-1H-quinolin-2-one
CID 647557
3-{(4-Cyclohexyl-piperazin-1-yl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-7-methoxy-1H-quinolin-2-one
CID 649805
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-phenyl-piperazine
CID 651378
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-(2-fluoro-phenyl)-piperazine
CID 651386
7-Methoxy-3-[(4-methyl-piperidin-1-yl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-1H-quinolin-2-one
CID 652787

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea (CID 645133) is 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is ZQXQOFISQNXAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-32-20-4-2-3-19(13-20)25-22(31)24-18-9-11-29(12-10-18)15-21-26-27-28-30(21)14-16-5-7-17(23)8-6-16/h2-8,13,18H,9-12,14-15H2,1H3,(H2,24,25,31).
What are the key properties of 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea?
1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 439.50 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 645133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).