3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide

C18H21FN4O2 — CID 71994853

IUPAC3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
SMILESO=C(NCc1nncn1C1CC1)c1ccc(F)c(COCC2CC2)c1
InChIInChI=1S/C18H21FN4O2/c19-16-6-3-13(7-14(16)10-25-9-12-1-2-12)18(24)20-8-17-22-21-11-23(17)15-4-5-15/h3,6-7,11-12,15H,1-2,4-5,8-10H2,(H,20,24)
InChIKeyPOJKPSPPBYAYLT-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.61
Rot. Bonds8

About 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide

3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide (PubChem CID 71994853) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
PubChem CID71994853
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
SMILESO=C(NCc1nncn1C1CC1)c1ccc(F)c(COCC2CC2)c1
InChIInChI=1S/C18H21FN4O2/c19-16-6-3-13(7-14(16)10-25-9-12-1-2-12)18(24)20-8-17-22-21-11-23(17)15-4-5-15/h3,6-7,11-12,15H,1-2,4-5,8-10H2,(H,20,24)
InChIKeyPOJKPSPPBYAYLT-UHFFFAOYSA-N
XLogP2.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide (CID 71994853) is 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide is O=C(NCc1nncn1C1CC1)c1ccc(F)c(COCC2CC2)c1.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide?
The InChIKey is POJKPSPPBYAYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-16-6-3-13(7-14(16)10-25-9-12-1-2-12)18(24)20-8-17-22-21-11-23(17)15-4-5-15/h3,6-7,11-12,15H,1-2,4-5,8-10H2,(H,20,24).
What are the key properties of 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide?
3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide has a molecular weight of 344.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 71994853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).