3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine

C26H28F3N5O — CID 121379948

IUPAC3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine
SMILESCOCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCC(c2c[nH]c3ccncc23)CC1
InChIInChI=1S/C26H28F3N5O/c1-35-13-9-23-24(33-25(32-23)18-2-4-19(5-3-18)26(27,28)29)16-34-11-7-17(8-12-34)20-15-31-22-6-10-30-14-21(20)22/h2-6,10,14-15,17,31H,7-9,11-13,16H2,1H3,(H,32,33)
InChIKeyJNRWATPCVVPUDJ-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.54
Rot. Bonds7

About 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine

3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine (PubChem CID 121379948) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine
PubChem CID121379948
Molecular FormulaC26H28F3N5O
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine
SMILESCOCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCC(c2c[nH]c3ccncc23)CC1
InChIInChI=1S/C26H28F3N5O/c1-35-13-9-23-24(33-25(32-23)18-2-4-19(5-3-18)26(27,28)29)16-34-11-7-17(8-12-34)20-15-31-22-6-10-30-14-21(20)22/h2-6,10,14-15,17,31H,7-9,11-13,16H2,1H3,(H,32,33)
InChIKeyJNRWATPCVVPUDJ-UHFFFAOYSA-N
XLogP5.54
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine (CID 121379948) is 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine is COCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCC(c2c[nH]c3ccncc23)CC1.
What is the InChIKey of 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is JNRWATPCVVPUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-35-13-9-23-24(33-25(32-23)18-2-4-19(5-3-18)26(27,28)29)16-34-11-7-17(8-12-34)20-15-31-22-6-10-30-14-21(20)22/h2-6,10,14-15,17,31H,7-9,11-13,16H2,1H3,(H,32,33).
What are the key properties of 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine?
3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 483.54 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 121379948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).