N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide

C29H40N4O4 — CID 169248098

IUPACN-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCC[C@H](CC)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)c(OC)cc2OC)c1C
InChIInChI=1S/C29H40N4O4/c1-10-12-21(11-2)37-24-14-13-20(29(5,6)7)16-22(24)30-28(34)27-19(4)33(32-31-27)23-15-18(3)25(35-8)17-26(23)36-9/h13-17,21H,10-12H2,1-9H3,(H,30,34)/t21-/m0/s1
InChIKeyVDHSAAKREKQAEL-NRFANRHFSA-N
MW508.66 g/mol
LogP6.41
Rot. Bonds10

About N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide

N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169248098) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169248098
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC NameN-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCCC[C@H](CC)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)c(OC)cc2OC)c1C
InChIInChI=1S/C29H40N4O4/c1-10-12-21(11-2)37-24-14-13-20(29(5,6)7)16-22(24)30-28(34)27-19(4)33(32-31-27)23-15-18(3)25(35-8)17-26(23)36-9/h13-17,21H,10-12H2,1-9H3,(H,30,34)/t21-/m0/s1
InChIKeyVDHSAAKREKQAEL-NRFANRHFSA-N
XLogP6.41
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (CID 169248098) is N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is CCC[C@H](CC)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)c(OC)cc2OC)c1C.
What is the InChIKey of N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is VDHSAAKREKQAEL-NRFANRHFSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-10-12-21(11-2)37-24-14-13-20(29(5,6)7)16-22(24)30-28(34)27-19(4)33(32-31-27)23-15-18(3)25(35-8)17-26(23)36-9/h13-17,21H,10-12H2,1-9H3,(H,30,34)/t21-/m0/s1.
What are the key properties of N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-[(3S)-hexan-3-yl]oxyphenyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169248098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).