4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid

C26H20F3N7O3 — CID 71256509

IUPAC4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)c2cccc3[nH]c(-c4ccc(N5CCN(C(=O)O)CC5)nc4)nc23)cc1C(F)(F)F
InChIInChI=1S/C26H20F3N7O3/c27-26(28,29)19-12-17(6-4-15(19)13-30)32-24(37)18-2-1-3-20-22(18)34-23(33-20)16-5-7-21(31-14-16)35-8-10-36(11-9-35)25(38)39/h1-7,12,14H,8-11H2,(H,32,37)(H,33,34)(H,38,39)
InChIKeyWQRYSVSMDAPHRH-UHFFFAOYSA-N
MW535.49 g/mol
LogP4.57
Rot. Bonds4

About 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 71256509) has the molecular formula C26H20F3N7O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID71256509
Molecular FormulaC26H20F3N7O3
Molecular Weight535.49 g/mol
Exact Mass535.16
IUPAC Name4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)c2cccc3[nH]c(-c4ccc(N5CCN(C(=O)O)CC5)nc4)nc23)cc1C(F)(F)F
InChIInChI=1S/C26H20F3N7O3/c27-26(28,29)19-12-17(6-4-15(19)13-30)32-24(37)18-2-1-3-20-22(18)34-23(33-20)16-5-7-21(31-14-16)35-8-10-36(11-9-35)25(38)39/h1-7,12,14H,8-11H2,(H,32,37)(H,33,34)(H,38,39)
InChIKeyWQRYSVSMDAPHRH-UHFFFAOYSA-N
XLogP4.57
TPSA138.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 71256509) is 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid is N#Cc1ccc(NC(=O)c2cccc3[nH]c(-c4ccc(N5CCN(C(=O)O)CC5)nc4)nc23)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is WQRYSVSMDAPHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O3/c27-26(28,29)19-12-17(6-4-15(19)13-30)32-24(37)18-2-1-3-20-22(18)34-23(33-20)16-5-7-21(31-14-16)35-8-10-36(11-9-35)25(38)39/h1-7,12,14H,8-11H2,(H,32,37)(H,33,34)(H,38,39).
What are the key properties of 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 535.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-1H-benzimidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 71256509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).