N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C26H27F3N4O3 — CID 10141740

IUPACN-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)18-4-1-3-17(14-18)24(36)31-25-30-21-13-16(15-32-12-2-5-23(32)35)6-11-22(21)33(25)19-7-9-20(34)10-8-19/h1,3-4,6,11,13-14,19-20,34H,2,5,7-10,12,15H2,(H,30,31,36)
InChIKeyYOYIEXHVYMGFHA-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.91
Rot. Bonds5

About N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 10141740) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID10141740
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)18-4-1-3-17(14-18)24(36)31-25-30-21-13-16(15-32-12-2-5-23(32)35)6-11-22(21)33(25)19-7-9-20(34)10-8-19/h1,3-4,6,11,13-14,19-20,34H,2,5,7-10,12,15H2,(H,30,31,36)
InChIKeyYOYIEXHVYMGFHA-UHFFFAOYSA-N
XLogP4.91
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 10141740) is N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YOYIEXHVYMGFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c27-26(28,29)18-4-1-3-17(14-18)24(36)31-25-30-21-13-16(15-32-12-2-5-23(32)35)6-11-22(21)33(25)19-7-9-20(34)10-8-19/h1,3-4,6,11,13-14,19-20,34H,2,5,7-10,12,15H2,(H,30,31,36).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-[(2-oxopyrrolidin-1-yl)methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10141740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).