N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

C22H22BrFN4O2 — CID 55890156

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C22H22BrFN4O2/c1-15-20(26-27-28(15)19-7-5-18(24)6-8-19)21(29)25-14-22(9-11-30-12-10-22)16-3-2-4-17(23)13-16/h2-8,13H,9-12,14H2,1H3,(H,25,29)
InChIKeyPEPWRZOKQKADNB-UHFFFAOYSA-N
MW473.35 g/mol
LogP3.96
Rot. Bonds5

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55890156) has the molecular formula C22H22BrFN4O2 and a molecular weight of 473.35 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID55890156
Molecular FormulaC22H22BrFN4O2
Molecular Weight473.35 g/mol
Exact Mass472.09
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C22H22BrFN4O2/c1-15-20(26-27-28(15)19-7-5-18(24)6-8-19)21(29)25-14-22(9-11-30-12-10-22)16-3-2-4-17(23)13-16/h2-8,13H,9-12,14H2,1H3,(H,25,29)
InChIKeyPEPWRZOKQKADNB-UHFFFAOYSA-N
XLogP3.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-5-methyl-N-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide
CID 86942171
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CID 60524701
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
1-(4-fluorophenyl)-5-methyl-N-[(4-methylpiperidin-4-yl)methyl]triazole-4-carboxamide
CID 167875511
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 55888742
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide
CID 52690055
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-(carbamoylamino)benzamide
CID 60524682
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
1-(4-fluorophenyl)-5-methyl-N-[3-(propanoylamino)phenyl]triazole-4-carboxamide
CID 55599112
2-(4-fluorophenyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylpropanamide
CID 46976047

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 55890156) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCC2(c3cccc(Br)c3)CCOCC2)nnn1-c1ccc(F)cc1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is PEPWRZOKQKADNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O2/c1-15-20(26-27-28(15)19-7-5-18(24)6-8-19)21(29)25-14-22(9-11-30-12-10-22)16-3-2-4-17(23)13-16/h2-8,13H,9-12,14H2,1H3,(H,25,29).
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 473.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55890156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).