4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid

C18H22FN5O4 — CID 120542576

IUPAC4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C18H22FN5O4/c1-12-21-22-23-24(12)15(10-13-2-4-14(19)5-3-13)16(25)20-11-18(17(26)27)6-8-28-9-7-18/h2-5,15H,6-11H2,1H3,(H,20,25)(H,26,27)
InChIKeyFVOAVNWULGYUDC-UHFFFAOYSA-N
MW391.40 g/mol
LogP0.90
Rot. Bonds7

About 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542576) has the molecular formula C18H22FN5O4 and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542576
Molecular FormulaC18H22FN5O4
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Name4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C18H22FN5O4/c1-12-21-22-23-24(12)15(10-13-2-4-14(19)5-3-13)16(25)20-11-18(17(26)27)6-8-28-9-7-18/h2-5,15H,6-11H2,1H3,(H,20,25)(H,26,27)
InChIKeyFVOAVNWULGYUDC-UHFFFAOYSA-N
XLogP0.90
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119386064
N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 119619312
2-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244757
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 55777030
3-(4-fluorophenyl)-N-(3-indol-1-ylpropyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 55739350
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51082128
N-(4-acetamido-3-methoxyphenyl)-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 55785267
3-(4-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methylpropanamide
CID 110310309
3-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]-2-methylpropanoic acid
CID 119237695
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 120804034
4-[[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542359
4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542330

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid (CID 120542576) is 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid is Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is FVOAVNWULGYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4/c1-12-21-22-23-24(12)15(10-13-2-4-14(19)5-3-13)16(25)20-11-18(17(26)27)6-8-28-9-7-18/h2-5,15H,6-11H2,1H3,(H,20,25)(H,26,27).
What are the key properties of 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 391.40 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).