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

C26H27F6N3O3 — CID 177303969

IUPAC(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCC1(O)CC(n2cnc3cc(OC[C@@H]4C[C@](O)(c5ccc(C(F)(F)F)cc5)CCN4)cc(C(F)(F)F)c32)C1
InChIInChI=1S/C26H27F6N3O3/c1-23(36)11-18(12-23)35-14-34-21-9-19(8-20(22(21)35)26(30,31)32)38-13-17-10-24(37,6-7-33-17)15-2-4-16(5-3-15)25(27,28)29/h2-5,8-9,14,17-18,33,36-37H,6-7,10-13H2,1H3/t17-,18?,23?,24-/m0/s1
InChIKeyBYINOQZDCFUHTK-GIUXFLSOSA-N
MW543.51 g/mol
LogP5.18
Rot. Bonds5

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

(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 177303969) has the molecular formula C26H27F6N3O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is (2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID177303969
Molecular FormulaC26H27F6N3O3
Molecular Weight543.51 g/mol
Exact Mass543.20
IUPAC Name(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCC1(O)CC(n2cnc3cc(OC[C@@H]4C[C@](O)(c5ccc(C(F)(F)F)cc5)CCN4)cc(C(F)(F)F)c32)C1
InChIInChI=1S/C26H27F6N3O3/c1-23(36)11-18(12-23)35-14-34-21-9-19(8-20(22(21)35)26(30,31)32)38-13-17-10-24(37,6-7-33-17)15-2-4-16(5-3-15)25(27,28)29/h2-5,8-9,14,17-18,33,36-37H,6-7,10-13H2,1H3/t17-,18?,23?,24-/m0/s1
InChIKeyBYINOQZDCFUHTK-GIUXFLSOSA-N
XLogP5.18
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 177303969) is (2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is CC1(O)CC(n2cnc3cc(OC[C@@H]4C[C@](O)(c5ccc(C(F)(F)F)cc5)CCN4)cc(C(F)(F)F)c32)C1.
What is the InChIKey of (2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is BYINOQZDCFUHTK-GIUXFLSOSA-N. The full InChI is InChI=1S/C26H27F6N3O3/c1-23(36)11-18(12-23)35-14-34-21-9-19(8-20(22(21)35)26(30,31)32)38-13-17-10-24(37,6-7-33-17)15-2-4-16(5-3-15)25(27,28)29/h2-5,8-9,14,17-18,33,36-37H,6-7,10-13H2,1H3/t17-,18?,23?,24-/m0/s1.
What are the key properties of (2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 543.51 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 177303969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).