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

C27H29F3N4O4 — CID 10230196

IUPACN-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(OCCN3CCCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N4O4/c28-27(29,30)18-4-1-3-17(15-18)25(37)32-26-31-22-16-21(38-14-13-33-12-2-5-24(33)36)10-11-23(22)34(26)19-6-8-20(35)9-7-19/h1,3-4,10-11,15-16,19-20,35H,2,5-9,12-14H2,(H,31,32,37)
InChIKeyNKTVIBBRWJBTOQ-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.78
Rot. Bonds7

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

N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 10230196) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID10230196
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(OCCN3CCCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N4O4/c28-27(29,30)18-4-1-3-17(15-18)25(37)32-26-31-22-16-21(38-14-13-33-12-2-5-24(33)36)10-11-23(22)34(26)19-6-8-20(35)9-7-19/h1,3-4,10-11,15-16,19-20,35H,2,5-9,12-14H2,(H,31,32,37)
InChIKeyNKTVIBBRWJBTOQ-UHFFFAOYSA-N
XLogP4.78
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 10230196) is N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(OCCN3CCCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is NKTVIBBRWJBTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c28-27(29,30)18-4-1-3-17(15-18)25(37)32-26-31-22-16-21(38-14-13-33-12-2-5-24(33)36)10-11-23(22)34(26)19-6-8-20(35)9-7-19/h1,3-4,10-11,15-16,19-20,35H,2,5-9,12-14H2,(H,31,32,37).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 530.55 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10230196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).