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

C32H24F9N5O — CID 11643221

IUPAC[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]-phenylmethanol
SMILESC[C@@H]1CN(c2ncc(C(O)c3ccccc3)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C32H24F9N5O/c1-16-15-45(29-22(32(39,40)41)9-19(14-42-29)28(47)17-5-3-2-4-6-17)7-8-46(16)30-43-25-13-20(31(36,37)38)12-21(27(25)44-30)18-10-23(33)26(35)24(34)11-18/h2-6,9-14,16,28,47H,7-8,15H2,1H3,(H,43,44)/t16-,28?/m1/s1
InChIKeyRXMCLQUJNXPEIY-NFXOVVRFSA-N
MW665.56 g/mol
LogP7.88
Rot. Bonds5

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

[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]-phenylmethanol (PubChem CID 11643221) has the molecular formula C32H24F9N5O and a molecular weight of 665.56 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]-phenylmethanol.

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]-phenylmethanol
PubChem CID11643221
Molecular FormulaC32H24F9N5O
Molecular Weight665.56 g/mol
Exact Mass665.18
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]-phenylmethanol
SMILESC[C@@H]1CN(c2ncc(C(O)c3ccccc3)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C32H24F9N5O/c1-16-15-45(29-22(32(39,40)41)9-19(14-42-29)28(47)17-5-3-2-4-6-17)7-8-46(16)30-43-25-13-20(31(36,37)38)12-21(27(25)44-30)18-10-23(33)26(35)24(34)11-18/h2-6,9-14,16,28,47H,7-8,15H2,1H3,(H,43,44)/t16-,28?/m1/s1
InChIKeyRXMCLQUJNXPEIY-NFXOVVRFSA-N
XLogP7.88
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.56
LogP ≤ 57.88
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]-phenylmethanol?
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]-phenylmethanol (CID 11643221) is [6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]-phenylmethanol.
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]-phenylmethanol?
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]-phenylmethanol is C[C@@H]1CN(c2ncc(C(O)c3ccccc3)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]-phenylmethanol?
The InChIKey is RXMCLQUJNXPEIY-NFXOVVRFSA-N. The full InChI is InChI=1S/C32H24F9N5O/c1-16-15-45(29-22(32(39,40)41)9-19(14-42-29)28(47)17-5-3-2-4-6-17)7-8-46(16)30-43-25-13-20(31(36,37)38)12-21(27(25)44-30)18-10-23(33)26(35)24(34)11-18/h2-6,9-14,16,28,47H,7-8,15H2,1H3,(H,43,44)/t16-,28?/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]-phenylmethanol?
[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]-phenylmethanol has a molecular weight of 665.56 g/mol, XLogP of 7.88, 5 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]-phenylmethanol is sourced from PubChem (CID 11643221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).