[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol

C26H20F9N5O — CID 11512668

IUPAC[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESC[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H20F9N5O/c1-12-10-39(23-17(26(33,34)35)4-13(11-41)9-36-23)2-3-40(12)24-37-20-8-15(25(30,31)32)7-16(22(20)38-24)14-5-18(27)21(29)19(28)6-14/h4-9,12,41H,2-3,10-11H2,1H3,(H,37,38)/t12-/m1/s1
InChIKeyHMULQEIBOXUZNN-GFCCVEGCSA-N
MW589.46 g/mol
LogP6.29
Rot. Bonds4

About [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol

[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 11512668) has the molecular formula C26H20F9N5O and a molecular weight of 589.46 g/mol. Its IUPAC name is [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID11512668
Molecular FormulaC26H20F9N5O
Molecular Weight589.46 g/mol
Exact Mass589.15
IUPAC Name[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol
SMILESC[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H20F9N5O/c1-12-10-39(23-17(26(33,34)35)4-13(11-41)9-36-23)2-3-40(12)24-37-20-8-15(25(30,31)32)7-16(22(20)38-24)14-5-18(27)21(29)19(28)6-14/h4-9,12,41H,2-3,10-11H2,1H3,(H,37,38)/t12-/m1/s1
InChIKeyHMULQEIBOXUZNN-GFCCVEGCSA-N
XLogP6.29
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.46
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol (CID 11512668) is [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol is C[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is HMULQEIBOXUZNN-GFCCVEGCSA-N. The full InChI is InChI=1S/C26H20F9N5O/c1-12-10-39(23-17(26(33,34)35)4-13(11-41)9-36-23)2-3-40(12)24-37-20-8-15(25(30,31)32)7-16(22(20)38-24)14-5-18(27)21(29)19(28)6-14/h4-9,12,41H,2-3,10-11H2,1H3,(H,37,38)/t12-/m1/s1.
What are the key properties of [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol?
[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 589.46 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 11512668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).