1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H23FN6O3 — CID 122102788

IUPAC1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccc(-c3nnnn3C(C)C)c(F)c2)C1
InChIInChI=1S/C18H23FN6O3/c1-10(2)25-16(21-22-23-25)14-5-4-13(7-15(14)19)20-18(28)24-8-11(3)6-12(9-24)17(26)27/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,20,28)(H,26,27)
InChIKeySSZXCTVJWRTDKW-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.63
Rot. Bonds4

About 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102788) has the molecular formula C18H23FN6O3 and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102788
Molecular FormulaC18H23FN6O3
Molecular Weight390.42 g/mol
Exact Mass390.18
IUPAC Name1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccc(-c3nnnn3C(C)C)c(F)c2)C1
InChIInChI=1S/C18H23FN6O3/c1-10(2)25-16(21-22-23-25)14-5-4-13(7-15(14)19)20-18(28)24-8-11(3)6-12(9-24)17(26)27/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,20,28)(H,26,27)
InChIKeySSZXCTVJWRTDKW-UHFFFAOYSA-N
XLogP2.63
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102788) is 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2ccc(-c3nnnn3C(C)C)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SSZXCTVJWRTDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O3/c1-10(2)25-16(21-22-23-25)14-5-4-13(7-15(14)19)20-18(28)24-8-11(3)6-12(9-24)17(26)27/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,20,28)(H,26,27).
What are the key properties of 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 390.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).