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

C27H31F3N4O4 — CID 10280121

IUPACN-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(OCCN3CCOCC3)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O4/c28-27(29,30)19-3-1-2-18(16-19)25(36)32-26-31-23-17-22(38-15-12-33-10-13-37-14-11-33)8-9-24(23)34(26)20-4-6-21(35)7-5-20/h1-3,8-9,16-17,20-21,35H,4-7,10-15H2,(H,31,32,36)
InChIKeyRQEYOWIQFRDGOU-UHFFFAOYSA-N
MW532.56 g/mol
LogP4.49
Rot. Bonds7

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

N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 10280121) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID10280121
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(OCCN3CCOCC3)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O4/c28-27(29,30)19-3-1-2-18(16-19)25(36)32-26-31-23-17-22(38-15-12-33-10-13-37-14-11-33)8-9-24(23)34(26)20-4-6-21(35)7-5-20/h1-3,8-9,16-17,20-21,35H,4-7,10-15H2,(H,31,32,36)
InChIKeyRQEYOWIQFRDGOU-UHFFFAOYSA-N
XLogP4.49
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 10280121) is N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(OCCN3CCOCC3)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is RQEYOWIQFRDGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4/c28-27(29,30)19-3-1-2-18(16-19)25(36)32-26-31-23-17-22(38-15-12-33-10-13-37-14-11-33)8-9-24(23)34(26)20-4-6-21(35)7-5-20/h1-3,8-9,16-17,20-21,35H,4-7,10-15H2,(H,31,32,36).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 532.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10280121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).