1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C29H40F2N2O4 — CID 59067284

IUPAC1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCC[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1
InChIInChI=1S/C29H40F2N2O4/c1-5-8-9-26(34)27(35)25(16-20-14-23(30)18-24(31)15-20)32-28(36)21-12-19(4)13-22(17-21)29(37)33(10-6-2)11-7-3/h12-15,17-18,25-27,34-35H,5-11,16H2,1-4H3,(H,32,36)/t25-,26+,27+/m0/s1
InChIKeyRWJSXDABPVWKTG-OYUWMTPXSA-N
MW518.65 g/mol
LogP4.79
Rot. Bonds14

About 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 59067284) has the molecular formula C29H40F2N2O4 and a molecular weight of 518.65 g/mol. Its IUPAC name is 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID59067284
Molecular FormulaC29H40F2N2O4
Molecular Weight518.65 g/mol
Exact Mass518.30
IUPAC Name1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCC[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1
InChIInChI=1S/C29H40F2N2O4/c1-5-8-9-26(34)27(35)25(16-20-14-23(30)18-24(31)15-20)32-28(36)21-12-19(4)13-22(17-21)29(37)33(10-6-2)11-7-3/h12-15,17-18,25-27,34-35H,5-11,16H2,1-4H3,(H,32,36)/t25-,26+,27+/m0/s1
InChIKeyRWJSXDABPVWKTG-OYUWMTPXSA-N
XLogP4.79
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
CID 58715335
1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10218441
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-(4-methylpentanoyl)hydrazinyl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419348
1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10302544
1-N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methylsulfanylheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
CID 159165603
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-[(2-methoxyacetyl)amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420815
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-methylpentanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419410
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608684
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxybutan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609117
1-N-[(2S,3R)-4-(2-acetamidoethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610196
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10279916

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 59067284) is 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCC[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cc(C)cc(C(=O)N(CCC)CCC)c1.
What is the InChIKey of 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is RWJSXDABPVWKTG-OYUWMTPXSA-N. The full InChI is InChI=1S/C29H40F2N2O4/c1-5-8-9-26(34)27(35)25(16-20-14-23(30)18-24(31)15-20)32-28(36)21-12-19(4)13-22(17-21)29(37)33(10-6-2)11-7-3/h12-15,17-18,25-27,34-35H,5-11,16H2,1-4H3,(H,32,36)/t25-,26+,27+/m0/s1.
What are the key properties of 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 518.65 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59067284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).