N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide

C26H25Cl2N3O3 — CID 23404782

IUPACN-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(Cl)cn1)C(Cc1ccc(Cl)cc1)c1noc2ccccc12
InChIInChI=1S/C26H25Cl2N3O3/c1-16(30-25(32)26(2,3)33-23-13-12-19(28)15-29-23)21(14-17-8-10-18(27)11-9-17)24-20-6-4-5-7-22(20)34-31-24/h4-13,15-16,21H,14H2,1-3H3,(H,30,32)
InChIKeyGRFUZWKLOWFWKM-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.22
Rot. Bonds8

About N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide

N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide (PubChem CID 23404782) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide
PubChem CID23404782
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC NameN-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(Cl)cn1)C(Cc1ccc(Cl)cc1)c1noc2ccccc12
InChIInChI=1S/C26H25Cl2N3O3/c1-16(30-25(32)26(2,3)33-23-13-12-19(28)15-29-23)21(14-17-8-10-18(27)11-9-17)24-20-6-4-5-7-22(20)34-31-24/h4-13,15-16,21H,14H2,1-3H3,(H,30,32)
InChIKeyGRFUZWKLOWFWKM-UHFFFAOYSA-N
XLogP6.22
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide?
The IUPAC name of N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide (CID 23404782) is N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide.
What is the SMILES notation for N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide?
The canonical SMILES for N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide is CC(NC(=O)C(C)(C)Oc1ccc(Cl)cn1)C(Cc1ccc(Cl)cc1)c1noc2ccccc12.
What is the InChIKey of N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide?
The InChIKey is GRFUZWKLOWFWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c1-16(30-25(32)26(2,3)33-23-13-12-19(28)15-29-23)21(14-17-8-10-18(27)11-9-17)24-20-6-4-5-7-22(20)34-31-24/h4-13,15-16,21H,14H2,1-3H3,(H,30,32).
What are the key properties of N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide?
N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide has a molecular weight of 498.41 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzoxazol-3-yl)-4-(4-chlorophenyl)butan-2-yl]-2-[(5-chloro-2-pyridinyl)oxy]-2-methylpropanamide is sourced from PubChem (CID 23404782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).