(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol

C24H26F6N4O4 — CID 177304512

IUPAC(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2nc(C(F)(F)F)co2)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1
InChIInChI=1S/C24H26F6N4O4/c1-12-5-22(36,20-33-18(10-38-20)24(28,29)30)6-13(32-12)9-37-15-3-16(23(25,26)27)19-17(4-15)31-11-34(19)14-7-21(2,35)8-14/h3-4,10-14,32,35-36H,5-9H2,1-2H3/t12-,13-,14?,21?,22-/m0/s1
InChIKeyXZTYYCYUKOVZBO-CRWIHREXSA-N
MW548.48 g/mol
LogP4.55
Rot. Bonds5

About (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol

(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol (PubChem CID 177304512) has the molecular formula C24H26F6N4O4 and a molecular weight of 548.48 g/mol. Its IUPAC name is (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
PubChem CID177304512
Molecular FormulaC24H26F6N4O4
Molecular Weight548.48 g/mol
Exact Mass548.19
IUPAC Name(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2nc(C(F)(F)F)co2)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1
InChIInChI=1S/C24H26F6N4O4/c1-12-5-22(36,20-33-18(10-38-20)24(28,29)30)6-13(32-12)9-37-15-3-16(23(25,26)27)19-17(4-15)31-11-34(19)14-7-21(2,35)8-14/h3-4,10-14,32,35-36H,5-9H2,1-2H3/t12-,13-,14?,21?,22-/m0/s1
InChIKeyXZTYYCYUKOVZBO-CRWIHREXSA-N
XLogP4.55
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol (CID 177304512) is (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol is C[C@H]1C[C@@](O)(c2nc(C(F)(F)F)co2)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1.
What is the InChIKey of (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol?
The InChIKey is XZTYYCYUKOVZBO-CRWIHREXSA-N. The full InChI is InChI=1S/C24H26F6N4O4/c1-12-5-22(36,20-33-18(10-38-20)24(28,29)30)6-13(32-12)9-37-15-3-16(23(25,26)27)19-17(4-15)31-11-34(19)14-7-21(2,35)8-14/h3-4,10-14,32,35-36H,5-9H2,1-2H3/t12-,13-,14?,21?,22-/m0/s1.
What are the key properties of (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol?
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol has a molecular weight of 548.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol is sourced from PubChem (CID 177304512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).