2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide

C22H24FN5O3 — CID 58816269

IUPAC2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide
SMILESC[C@H](NC(=O)c1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)o1)C1CCCCC1
InChIInChI=1S/C22H24FN5O3/c1-14(15-5-3-2-4-6-15)26-21(29)19-9-10-20(31-19)22(30)27-16-7-8-18(17(23)11-16)28-13-24-12-25-28/h7-15H,2-6H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyBFPDLEOEZPFFNP-AWEZNQCLSA-N
MW425.46 g/mol
LogP3.95
Rot. Bonds6

About 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide

2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide (PubChem CID 58816269) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide
PubChem CID58816269
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide
SMILESC[C@H](NC(=O)c1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)o1)C1CCCCC1
InChIInChI=1S/C22H24FN5O3/c1-14(15-5-3-2-4-6-15)26-21(29)19-9-10-20(31-19)22(30)27-16-7-8-18(17(23)11-16)28-13-24-12-25-28/h7-15H,2-6H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyBFPDLEOEZPFFNP-AWEZNQCLSA-N
XLogP3.95
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide?
The IUPAC name of 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide (CID 58816269) is 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide is C[C@H](NC(=O)c1ccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)o1)C1CCCCC1.
What is the InChIKey of 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide?
The InChIKey is BFPDLEOEZPFFNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-14(15-5-3-2-4-6-15)26-21(29)19-9-10-20(31-19)22(30)27-16-7-8-18(17(23)11-16)28-13-24-12-25-28/h7-15H,2-6H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1.
What are the key properties of 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide?
2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide has a molecular weight of 425.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide is sourced from PubChem (CID 58816269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).