[(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate

C33H36F3N5O6 — CID 71224798

IUPAC[(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)N[C@@H]3CCC[C@@H](OC(=O)C(F)(F)F)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C33H36F3N5O6/c1-19-5-2-3-7-25(19)40-13-15-41(16-14-40)26-12-11-21(17-23(26)38-30(44)24-18-46-31(39-24)20-9-10-20)29(43)37-22-6-4-8-27(28(22)42)47-32(45)33(34,35)36/h2-3,5,7,11-12,17-18,20,22,27-28,42H,4,6,8-10,13-16H2,1H3,(H,37,43)(H,38,44)/t22-,27-,28+/m1/s1
InChIKeyGBTTZGJENDOCSE-OFEZKSIWSA-N
MW655.67 g/mol
LogP4.56
Rot. Bonds8

About [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate

[(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 71224798) has the molecular formula C33H36F3N5O6 and a molecular weight of 655.67 g/mol. Its IUPAC name is [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate
PubChem CID71224798
Molecular FormulaC33H36F3N5O6
Molecular Weight655.67 g/mol
Exact Mass655.26
IUPAC Name[(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)N[C@@H]3CCC[C@@H](OC(=O)C(F)(F)F)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C33H36F3N5O6/c1-19-5-2-3-7-25(19)40-13-15-41(16-14-40)26-12-11-21(17-23(26)38-30(44)24-18-46-31(39-24)20-9-10-20)29(43)37-22-6-4-8-27(28(22)42)47-32(45)33(34,35)36/h2-3,5,7,11-12,17-18,20,22,27-28,42H,4,6,8-10,13-16H2,1H3,(H,37,43)(H,38,44)/t22-,27-,28+/m1/s1
InChIKeyGBTTZGJENDOCSE-OFEZKSIWSA-N
XLogP4.56
TPSA137.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.67
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate (CID 71224798) is [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate is Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@@H]3CCC[C@@H](OC(=O)C(F)(F)F)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is GBTTZGJENDOCSE-OFEZKSIWSA-N. The full InChI is InChI=1S/C33H36F3N5O6/c1-19-5-2-3-7-25(19)40-13-15-41(16-14-40)26-12-11-21(17-23(26)38-30(44)24-18-46-31(39-24)20-9-10-20)29(43)37-22-6-4-8-27(28(22)42)47-32(45)33(34,35)36/h2-3,5,7,11-12,17-18,20,22,27-28,42H,4,6,8-10,13-16H2,1H3,(H,37,43)(H,38,44)/t22-,27-,28+/m1/s1.
What are the key properties of [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate?
[(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 655.67 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 71224798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).