(1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide

C34H39F3N6O6 — CID 118226281

IUPAC(1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCOCCN1CCN(C(=O)c2cccc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)c2)CC1)[C@H]1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C34H39F3N6O6/c35-34(36,37)49-25-6-4-24(5-7-25)41-29-19-28(39-20-40-29)21-2-1-3-22(16-21)33(47)43-11-9-42(10-12-43)13-15-48-14-8-38-32(46)27-18-23-17-26(27)31(45)30(23)44/h1-7,16,19-20,23,26-27,30-31,44-45H,8-15,17-18H2,(H,38,46)(H,39,40,41)/t23-,26+,27-,30-,31+/m0/s1
InChIKeyNXLLJJRZGRQVPI-HIOZGICLSA-N
MW684.72 g/mol
LogP3.05
Rot. Bonds12

About (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118226281) has the molecular formula C34H39F3N6O6 and a molecular weight of 684.72 g/mol. Its IUPAC name is (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118226281
Molecular FormulaC34H39F3N6O6
Molecular Weight684.72 g/mol
Exact Mass684.29
IUPAC Name(1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCOCCN1CCN(C(=O)c2cccc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)c2)CC1)[C@H]1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C34H39F3N6O6/c35-34(36,37)49-25-6-4-24(5-7-25)41-29-19-28(39-20-40-29)21-2-1-3-22(16-21)33(47)43-11-9-42(10-12-43)13-15-48-14-8-38-32(46)27-18-23-17-26(27)31(45)30(23)44/h1-7,16,19-20,23,26-27,30-31,44-45H,8-15,17-18H2,(H,38,46)(H,39,40,41)/t23-,26+,27-,30-,31+/m0/s1
InChIKeyNXLLJJRZGRQVPI-HIOZGICLSA-N
XLogP3.05
TPSA149.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.72
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 118226281) is (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCOCCN1CCN(C(=O)c2cccc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)c2)CC1)[C@H]1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NXLLJJRZGRQVPI-HIOZGICLSA-N. The full InChI is InChI=1S/C34H39F3N6O6/c35-34(36,37)49-25-6-4-24(5-7-25)41-29-19-28(39-20-40-29)21-2-1-3-22(16-21)33(47)43-11-9-42(10-12-43)13-15-48-14-8-38-32(46)27-18-23-17-26(27)31(45)30(23)44/h1-7,16,19-20,23,26-27,30-31,44-45H,8-15,17-18H2,(H,38,46)(H,39,40,41)/t23-,26+,27-,30-,31+/m0/s1.
What are the key properties of (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 684.72 g/mol, XLogP of 3.05, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118226281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).