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

C26H18F9N5O — CID 11563315

IUPAC6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESC[C@@H]1CN(c2ncc(C=O)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H18F9N5O/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/h4-9,11-12H,2-3,10H2,1H3,(H,37,38)/t12-/m1/s1
InChIKeyHOOVWWFFBWGQSQ-GFCCVEGCSA-N
MW587.45 g/mol
LogP6.61
Rot. Bonds4

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

6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 11563315) has the molecular formula C26H18F9N5O and a molecular weight of 587.45 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)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID11563315
Molecular FormulaC26H18F9N5O
Molecular Weight587.45 g/mol
Exact Mass587.14
IUPAC Name6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESC[C@@H]1CN(c2ncc(C=O)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H18F9N5O/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/h4-9,11-12H,2-3,10H2,1H3,(H,37,38)/t12-/m1/s1
InChIKeyHOOVWWFFBWGQSQ-GFCCVEGCSA-N
XLogP6.61
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.45
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)pyridine-3-carbaldehyde?
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)pyridine-3-carbaldehyde (CID 11563315) is 6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carbaldehyde.
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)pyridine-3-carbaldehyde?
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)pyridine-3-carbaldehyde is C[C@@H]1CN(c2ncc(C=O)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)pyridine-3-carbaldehyde?
The InChIKey is HOOVWWFFBWGQSQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C26H18F9N5O/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/h4-9,11-12H,2-3,10H2,1H3,(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)pyridine-3-carbaldehyde?
6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 587.45 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 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)pyridine-3-carbaldehyde is sourced from PubChem (CID 11563315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).