N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide

C27H23F2N5O3 — CID 135971818

IUPACN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)c3ccc(F)c(F)c3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C27H23F2N5O3/c1-14(2)18-12-19(24(36)13-23(18)35)25-31-32-27(30-26(37)16-4-6-20(28)21(29)11-16)34(25)17-5-7-22-15(10-17)8-9-33(22)3/h4-14,35-36H,1-3H3,(H,30,32,37)
InChIKeyVUTVILJHSCSIII-UHFFFAOYSA-N
MW503.51 g/mol
LogP5.49
Rot. Bonds5

About N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide

N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide (PubChem CID 135971818) has the molecular formula C27H23F2N5O3 and a molecular weight of 503.51 g/mol. Its IUPAC name is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide
PubChem CID135971818
Molecular FormulaC27H23F2N5O3
Molecular Weight503.51 g/mol
Exact Mass503.18
IUPAC NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)c3ccc(F)c(F)c3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C27H23F2N5O3/c1-14(2)18-12-19(24(36)13-23(18)35)25-31-32-27(30-26(37)16-4-6-20(28)21(29)11-16)34(25)17-5-7-22-15(10-17)8-9-33(22)3/h4-14,35-36H,1-3H3,(H,30,32,37)
InChIKeyVUTVILJHSCSIII-UHFFFAOYSA-N
XLogP5.49
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide (CID 135971818) is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide is CC(C)c1cc(-c2nnc(NC(=O)c3ccc(F)c(F)c3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide?
The InChIKey is VUTVILJHSCSIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3/c1-14(2)18-12-19(24(36)13-23(18)35)25-31-32-27(30-26(37)16-4-6-20(28)21(29)11-16)34(25)17-5-7-22-15(10-17)8-9-33(22)3/h4-14,35-36H,1-3H3,(H,30,32,37).
What are the key properties of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide?
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide has a molecular weight of 503.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 135971818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).