4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid

C17H21FN4O2 — CID 166267999

IUPAC4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc(-n3cncn3)c(F)c2)CC1
InChIInChI=1S/C17H21FN4O2/c18-15-7-13(3-6-16(15)22-11-20-10-21-22)9-19-8-12-1-4-14(5-2-12)17(23)24/h3,6-7,10-12,14,19H,1-2,4-5,8-9H2,(H,23,24)
InChIKeyNVWXXNPFKGORSK-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.39
Rot. Bonds6

About 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 166267999) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID166267999
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccc(-n3cncn3)c(F)c2)CC1
InChIInChI=1S/C17H21FN4O2/c18-15-7-13(3-6-16(15)22-11-20-10-21-22)9-19-8-12-1-4-14(5-2-12)17(23)24/h3,6-7,10-12,14,19H,1-2,4-5,8-9H2,(H,23,24)
InChIKeyNVWXXNPFKGORSK-UHFFFAOYSA-N
XLogP2.39
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid (CID 166267999) is 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2ccc(-n3cncn3)c(F)c2)CC1.
What is the InChIKey of 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NVWXXNPFKGORSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-15-7-13(3-6-16(15)22-11-20-10-21-22)9-19-8-12-1-4-14(5-2-12)17(23)24/h3,6-7,10-12,14,19H,1-2,4-5,8-9H2,(H,23,24).
What are the key properties of 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166267999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).