[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate

C32H35F3N6O4 — CID 170336914

IUPAC[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate
SMILESC[C@@H]1CC(COC(=O)c2ccccc2)C[C@H](C)N1C(=O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(C(F)F)C1
InChIInChI=1S/C32H35F3N6O4/c1-19-13-21(16-45-29(43)22-7-4-3-5-8-22)14-20(2)41(19)31(44)39-11-12-40-26-15-25(23-9-6-10-24(33)27(23)42)37-38-28(26)36-17-32(40,18-39)30(34)35/h3-10,15,19-21,30,42H,11-14,16-18H2,1-2H3,(H,36,38)/t19-,20+,21?,32-/m0/s1
InChIKeyHNZHEGBELWARHP-ZEZFOYKSSA-N
MW624.66 g/mol
LogP5.01
Rot. Bonds5

About [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate

[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate (PubChem CID 170336914) has the molecular formula C32H35F3N6O4 and a molecular weight of 624.66 g/mol. Its IUPAC name is [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate
PubChem CID170336914
Molecular FormulaC32H35F3N6O4
Molecular Weight624.66 g/mol
Exact Mass624.27
IUPAC Name[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate
SMILESC[C@@H]1CC(COC(=O)c2ccccc2)C[C@H](C)N1C(=O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(C(F)F)C1
InChIInChI=1S/C32H35F3N6O4/c1-19-13-21(16-45-29(43)22-7-4-3-5-8-22)14-20(2)41(19)31(44)39-11-12-40-26-15-25(23-9-6-10-24(33)27(23)42)37-38-28(26)36-17-32(40,18-39)30(34)35/h3-10,15,19-21,30,42H,11-14,16-18H2,1-2H3,(H,36,38)/t19-,20+,21?,32-/m0/s1
InChIKeyHNZHEGBELWARHP-ZEZFOYKSSA-N
XLogP5.01
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate?
The IUPAC name of [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate (CID 170336914) is [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate.
What is the SMILES notation for [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate?
The canonical SMILES for [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate is C[C@@H]1CC(COC(=O)c2ccccc2)C[C@H](C)N1C(=O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@@]2(C(F)F)C1.
What is the InChIKey of [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate?
The InChIKey is HNZHEGBELWARHP-ZEZFOYKSSA-N. The full InChI is InChI=1S/C32H35F3N6O4/c1-19-13-21(16-45-29(43)22-7-4-3-5-8-22)14-20(2)41(19)31(44)39-11-12-40-26-15-25(23-9-6-10-24(33)27(23)42)37-38-28(26)36-17-32(40,18-39)30(34)35/h3-10,15,19-21,30,42H,11-14,16-18H2,1-2H3,(H,36,38)/t19-,20+,21?,32-/m0/s1.
What are the key properties of [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate?
[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate has a molecular weight of 624.66 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate is sourced from PubChem (CID 170336914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).