1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H44F2N4O4 — CID 21086330

IUPAC1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(C(C)C)c2)cc(-c2ncco2)c1
InChIInChI=1S/C37H44F2N4O4/c1-5-11-43(12-6-2)37(46)30-19-28(18-29(20-30)36-41-10-13-47-36)35(45)42-33(17-26-15-31(38)21-32(39)16-26)34(44)23-40-22-25-8-7-9-27(14-25)24(3)4/h7-10,13-16,18-21,24,33-34,40,44H,5-6,11-12,17,22-23H2,1-4H3,(H,42,45)
InChIKeyYTLYFNKFIKWXGL-UHFFFAOYSA-N
MW646.78 g/mol
LogP6.50
Rot. Bonds16

About 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 21086330) has the molecular formula C37H44F2N4O4 and a molecular weight of 646.78 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID21086330
Molecular FormulaC37H44F2N4O4
Molecular Weight646.78 g/mol
Exact Mass646.33
IUPAC Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(C(C)C)c2)cc(-c2ncco2)c1
InChIInChI=1S/C37H44F2N4O4/c1-5-11-43(12-6-2)37(46)30-19-28(18-29(20-30)36-41-10-13-47-36)35(45)42-33(17-26-15-31(38)21-32(39)16-26)34(44)23-40-22-25-8-7-9-27(14-25)24(3)4/h7-10,13-16,18-21,24,33-34,40,44H,5-6,11-12,17,22-23H2,1-4H3,(H,42,45)
InChIKeyYTLYFNKFIKWXGL-UHFFFAOYSA-N
XLogP6.50
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 21086330) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(C(C)C)c2)cc(-c2ncco2)c1.
What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is YTLYFNKFIKWXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N4O4/c1-5-11-43(12-6-2)37(46)30-19-28(18-29(20-30)36-41-10-13-47-36)35(45)42-33(17-26-15-31(38)21-32(39)16-26)34(44)23-40-22-25-8-7-9-27(14-25)24(3)4/h7-10,13-16,18-21,24,33-34,40,44H,5-6,11-12,17,22-23H2,1-4H3,(H,42,45).
What are the key properties of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 646.78 g/mol, XLogP of 6.50, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 21086330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).