(5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one

C24H35FN2O2 — CID 139518308

IUPAC(5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one
SMILESC[C@H](C(=O)CCCc1nc2c(F)cc(C(C)(C)O)cc2n1C1CCC1)C(C)(C)C
InChIInChI=1S/C24H35FN2O2/c1-15(23(2,3)4)20(28)11-8-12-21-26-22-18(25)13-16(24(5,6)29)14-19(22)27(21)17-9-7-10-17/h13-15,17,29H,7-12H2,1-6H3/t15-/m1/s1
InChIKeyGRUUWEDTAJWTAM-OAHLLOKOSA-N
MW402.55 g/mol
LogP5.70
Rot. Bonds7

About (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one

(5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one (PubChem CID 139518308) has the molecular formula C24H35FN2O2 and a molecular weight of 402.55 g/mol. Its IUPAC name is (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one.

Molecular Properties

Compound Name(5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one
PubChem CID139518308
Molecular FormulaC24H35FN2O2
Molecular Weight402.55 g/mol
Exact Mass402.27
IUPAC Name(5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one
SMILESC[C@H](C(=O)CCCc1nc2c(F)cc(C(C)(C)O)cc2n1C1CCC1)C(C)(C)C
InChIInChI=1S/C24H35FN2O2/c1-15(23(2,3)4)20(28)11-8-12-21-26-22-18(25)13-16(24(5,6)29)14-19(22)27(21)17-9-7-10-17/h13-15,17,29H,7-12H2,1-6H3/t15-/m1/s1
InChIKeyGRUUWEDTAJWTAM-OAHLLOKOSA-N
XLogP5.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one?
The IUPAC name of (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one (CID 139518308) is (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one.
What is the SMILES notation for (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one?
The canonical SMILES for (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one is C[C@H](C(=O)CCCc1nc2c(F)cc(C(C)(C)O)cc2n1C1CCC1)C(C)(C)C.
What is the InChIKey of (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one?
The InChIKey is GRUUWEDTAJWTAM-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H35FN2O2/c1-15(23(2,3)4)20(28)11-8-12-21-26-22-18(25)13-16(24(5,6)29)14-19(22)27(21)17-9-7-10-17/h13-15,17,29H,7-12H2,1-6H3/t15-/m1/s1.
What are the key properties of (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one?
(5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one has a molecular weight of 402.55 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one is sourced from PubChem (CID 139518308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).