1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone

C28H40F3N3O2 — CID 123565444

IUPAC1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone
SMILESCCC(O)(CCC1CCCC2C1CCC1(C)C(C(=O)CN3NNc4ccc(F)cc43)CCC21)C(F)F
InChIInChI=1S/C28H40F3N3O2/c1-3-28(36,26(30)31)14-11-17-5-4-6-20-19(17)12-13-27(2)21(20)8-9-22(27)25(35)16-34-24-15-18(29)7-10-23(24)32-33-34/h7,10,15,17,19-22,26,32-33,36H,3-6,8-9,11-14,16H2,1-2H3
InChIKeyLUCKDMYDIZSTLR-UHFFFAOYSA-N
MW507.64 g/mol
LogP6.09
Rot. Bonds8

About 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone

1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone (PubChem CID 123565444) has the molecular formula C28H40F3N3O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone
PubChem CID123565444
Molecular FormulaC28H40F3N3O2
Molecular Weight507.64 g/mol
Exact Mass507.31
IUPAC Name1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone
SMILESCCC(O)(CCC1CCCC2C1CCC1(C)C(C(=O)CN3NNc4ccc(F)cc43)CCC21)C(F)F
InChIInChI=1S/C28H40F3N3O2/c1-3-28(36,26(30)31)14-11-17-5-4-6-20-19(17)12-13-27(2)21(20)8-9-22(27)25(35)16-34-24-15-18(29)7-10-23(24)32-33-34/h7,10,15,17,19-22,26,32-33,36H,3-6,8-9,11-14,16H2,1-2H3
InChIKeyLUCKDMYDIZSTLR-UHFFFAOYSA-N
XLogP6.09
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone?
The IUPAC name of 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone (CID 123565444) is 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone?
The canonical SMILES for 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone is CCC(O)(CCC1CCCC2C1CCC1(C)C(C(=O)CN3NNc4ccc(F)cc43)CCC21)C(F)F.
What is the InChIKey of 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone?
The InChIKey is LUCKDMYDIZSTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N3O2/c1-3-28(36,26(30)31)14-11-17-5-4-6-20-19(17)12-13-27(2)21(20)8-9-22(27)25(35)16-34-24-15-18(29)7-10-23(24)32-33-34/h7,10,15,17,19-22,26,32-33,36H,3-6,8-9,11-14,16H2,1-2H3.
What are the key properties of 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone?
1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone has a molecular weight of 507.64 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(difluoromethyl)-3-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-(6-fluoro-2,3-dihydrobenzotriazol-1-yl)ethanone is sourced from PubChem (CID 123565444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).