N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

C28H38N4O4 — CID 169247988

IUPACN-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCC[C@@H](CC)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIInChI=1S/C28H38N4O4/c1-9-11-20(10-2)36-24-14-12-19(28(4,5)6)16-22(24)29-27(33)26-18(3)32(31-30-26)23-17-21(34-7)13-15-25(23)35-8/h12-17,20H,9-11H2,1-8H3,(H,29,33)/t20-/m1/s1
InChIKeyHPFQSDGKIYUBEE-HXUWFJFHSA-N
MW494.64 g/mol
LogP6.10
Rot. Bonds10

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

N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169247988) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169247988
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC NameN-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCC[C@@H](CC)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIInChI=1S/C28H38N4O4/c1-9-11-20(10-2)36-24-14-12-19(28(4,5)6)16-22(24)29-27(33)26-18(3)32(31-30-26)23-17-21(34-7)13-15-25(23)35-8/h12-17,20H,9-11H2,1-8H3,(H,29,33)/t20-/m1/s1
InChIKeyHPFQSDGKIYUBEE-HXUWFJFHSA-N
XLogP6.10
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.10
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-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 169247988) is N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is CCC[C@@H](CC)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C.
What is the InChIKey of N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is HPFQSDGKIYUBEE-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-9-11-20(10-2)36-24-14-12-19(28(4,5)6)16-22(24)29-27(33)26-18(3)32(31-30-26)23-17-21(34-7)13-15-25(23)35-8/h12-17,20H,9-11H2,1-8H3,(H,29,33)/t20-/m1/s1.
What are the key properties of N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[5-tert-butyl-2-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 6.10, 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-[(3R)-hexan-3-yl]oxyphenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169247988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).