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

C27H32F3N3O3 — CID 177303994

IUPAC(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1cc(OC[C@@H]2C[C@](O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)cc2ncn(C3CC(C)(O)C3)c12
InChIInChI=1S/C27H32F3N3O3/c1-16-8-22(9-23-24(16)33(15-31-23)21-12-25(3,34)13-21)36-14-20-11-26(35,10-17(2)32-20)18-4-6-19(7-5-18)27(28,29)30/h4-9,15,17,20-21,32,34-35H,10-14H2,1-3H3/t17-,20-,21?,25?,26-/m0/s1
InChIKeyMTBMGPZKSFPFBP-HRFIEBLFSA-N
MW503.57 g/mol
LogP4.86
Rot. Bonds5

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

(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 177303994) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID177303994
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCc1cc(OC[C@@H]2C[C@](O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)cc2ncn(C3CC(C)(O)C3)c12
InChIInChI=1S/C27H32F3N3O3/c1-16-8-22(9-23-24(16)33(15-31-23)21-12-25(3,34)13-21)36-14-20-11-26(35,10-17(2)32-20)18-4-6-19(7-5-18)27(28,29)30/h4-9,15,17,20-21,32,34-35H,10-14H2,1-3H3/t17-,20-,21?,25?,26-/m0/s1
InChIKeyMTBMGPZKSFPFBP-HRFIEBLFSA-N
XLogP4.86
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304373
(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303969
2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177304098
3-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304529
(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
4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304149
(2S,4S,6S)-2-methyl-4-[4-(trifluoromethyl)phenyl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-4-ol
CID 177304115
8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one
CID 177304089
(2S,4S,6S)-2-methyl-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-ol
CID 177304434
4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304423
2-methyl-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304050
3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol
CID 169030957

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 177303994) is (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is Cc1cc(OC[C@@H]2C[C@](O)(c3ccc(C(F)(F)F)cc3)C[C@H](C)N2)cc2ncn(C3CC(C)(O)C3)c12.
What is the InChIKey of (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is MTBMGPZKSFPFBP-HRFIEBLFSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-16-8-22(9-23-24(16)33(15-31-23)21-12-25(3,34)13-21)36-14-20-11-26(35,10-17(2)32-20)18-4-6-19(7-5-18)27(28,29)30/h4-9,15,17,20-21,32,34-35H,10-14H2,1-3H3/t17-,20-,21?,25?,26-/m0/s1.
What are the key properties of (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 503.57 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 177303994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).