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

C27H22F9N5O — CID 11498092

IUPAC1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol
SMILESCC(O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C27H22F9N5O/c1-12-11-40(24-18(27(34,35)36)5-15(10-37-24)13(2)42)3-4-41(12)25-38-21-9-16(26(31,32)33)8-17(23(21)39-25)14-6-19(28)22(30)20(29)7-14/h5-10,12-13,42H,3-4,11H2,1-2H3,(H,38,39)/t12-,13?/m1/s1
InChIKeyDMLPNDZKMRCISV-PZORYLMUSA-N
MW603.49 g/mol
LogP6.85
Rot. Bonds4

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

1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol (PubChem CID 11498092) has the molecular formula C27H22F9N5O and a molecular weight of 603.49 g/mol. Its IUPAC name is 1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol
PubChem CID11498092
Molecular FormulaC27H22F9N5O
Molecular Weight603.49 g/mol
Exact Mass603.17
IUPAC Name1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol
SMILESCC(O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(C(F)(F)F)c1
InChIInChI=1S/C27H22F9N5O/c1-12-11-40(24-18(27(34,35)36)5-15(10-37-24)13(2)42)3-4-41(12)25-38-21-9-16(26(31,32)33)8-17(23(21)39-25)14-6-19(28)22(30)20(29)7-14/h5-10,12-13,42H,3-4,11H2,1-2H3,(H,38,39)/t12-,13?/m1/s1
InChIKeyDMLPNDZKMRCISV-PZORYLMUSA-N
XLogP6.85
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.49
LogP ≤ 56.85
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 1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol?
The IUPAC name of 1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol (CID 11498092) is 1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol?
The canonical SMILES for 1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol is CC(O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol?
The InChIKey is DMLPNDZKMRCISV-PZORYLMUSA-N. The full InChI is InChI=1S/C27H22F9N5O/c1-12-11-40(24-18(27(34,35)36)5-15(10-37-24)13(2)42)3-4-41(12)25-38-21-9-16(26(31,32)33)8-17(23(21)39-25)14-6-19(28)22(30)20(29)7-14/h5-10,12-13,42H,3-4,11H2,1-2H3,(H,38,39)/t12-,13?/m1/s1.
What are the key properties of 1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol?
1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol has a molecular weight of 603.49 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethanol is sourced from PubChem (CID 11498092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).