N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C26H18F3N5O2 — CID 58190980

IUPACN-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1nc2c(C(=O)CC3=NC=CC3)cccc2[nH]1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C26H18F3N5O2/c27-26(28,29)17-10-11-20(31-14-17)15-6-8-16(9-7-15)24(36)34-25-32-21-5-1-4-19(23(21)33-25)22(35)13-18-3-2-12-30-18/h1-2,4-12,14H,3,13H2,(H2,32,33,34,36)
InChIKeyNHKSFUPNSZASHI-UHFFFAOYSA-N
MW489.46 g/mol
LogP5.83
Rot. Bonds6

About N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide

N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 58190980) has the molecular formula C26H18F3N5O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID58190980
Molecular FormulaC26H18F3N5O2
Molecular Weight489.46 g/mol
Exact Mass489.14
IUPAC NameN-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1nc2c(C(=O)CC3=NC=CC3)cccc2[nH]1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C26H18F3N5O2/c27-26(28,29)17-10-11-20(31-14-17)15-6-8-16(9-7-15)24(36)34-25-32-21-5-1-4-19(23(21)33-25)22(35)13-18-3-2-12-30-18/h1-2,4-12,14H,3,13H2,(H2,32,33,34,36)
InChIKeyNHKSFUPNSZASHI-UHFFFAOYSA-N
XLogP5.83
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 58190980) is N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1nc2c(C(=O)CC3=NC=CC3)cccc2[nH]1)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NHKSFUPNSZASHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O2/c27-26(28,29)17-10-11-20(31-14-17)15-6-8-16(9-7-15)24(36)34-25-32-21-5-1-4-19(23(21)33-25)22(35)13-18-3-2-12-30-18/h1-2,4-12,14H,3,13H2,(H2,32,33,34,36).
What are the key properties of N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 489.46 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 58190980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).