1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C28H34F2N4O5 — CID 10302544

IUPAC1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C(O)CCC#N)c1
InChIInChI=1S/C28H34F2N4O5/c1-3-8-34(9-4-2)28(39)20-14-18(26(32)37)13-19(15-20)27(38)33-23(25(36)24(35)6-5-7-31)12-17-10-21(29)16-22(30)11-17/h10-11,13-16,23-25,35-36H,3-6,8-9,12H2,1-2H3,(H2,32,37)(H,33,38)
InChIKeyKTIYLBABYLJJCK-UHFFFAOYSA-N
MW544.60 g/mol
LogP2.69
Rot. Bonds14

About 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 10302544) has the molecular formula C28H34F2N4O5 and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
PubChem CID10302544
Molecular FormulaC28H34F2N4O5
Molecular Weight544.60 g/mol
Exact Mass544.25
IUPAC Name1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C(O)CCC#N)c1
InChIInChI=1S/C28H34F2N4O5/c1-3-8-34(9-4-2)28(39)20-14-18(26(32)37)13-19(15-20)27(38)33-23(25(36)24(35)6-5-7-31)12-17-10-21(29)16-22(30)11-17/h10-11,13-16,23-25,35-36H,3-6,8-9,12H2,1-2H3,(H2,32,37)(H,33,38)
InChIKeyKTIYLBABYLJJCK-UHFFFAOYSA-N
XLogP2.69
TPSA156.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide with MolForge

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Related Compounds

1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 22051306
1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen
CID 159803296
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
1-N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 58635624
1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 20801342
1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 23577953
1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 22394794
1-N-[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10188968
1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
CID 159173119
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)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 10302544) is 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C(O)CCC#N)c1.
What is the InChIKey of 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The InChIKey is KTIYLBABYLJJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O5/c1-3-8-34(9-4-2)28(39)20-14-18(26(32)37)13-19(15-20)27(38)33-23(25(36)24(35)6-5-7-31)12-17-10-21(29)16-22(30)11-17/h10-11,13-16,23-25,35-36H,3-6,8-9,12H2,1-2H3,(H2,32,37)(H,33,38).
What are the key properties of 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 544.60 g/mol, XLogP of 2.69, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 10302544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).