N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C26H27F3N4O4 — CID 126688422

IUPACN-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1[C@H]1CCCC[C@H]1CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O4/c27-26(28,29)18-6-3-5-16(12-18)24(36)31-25-30-20-13-19(32-10-11-37-15-23(32)35)8-9-22(20)33(25)21-7-2-1-4-17(21)14-34/h3,5-6,8-9,12-13,17,21,34H,1-2,4,7,10-11,14-15H2,(H,30,31,36)/t17-,21-/m0/s1
InChIKeyTZGYUMMRXNYHAW-UWJYYQICSA-N
MW516.52 g/mol
LogP4.39
Rot. Bonds5

About N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688422) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688422
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC NameN-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1[C@H]1CCCC[C@H]1CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O4/c27-26(28,29)18-6-3-5-16(12-18)24(36)31-25-30-20-13-19(32-10-11-37-15-23(32)35)8-9-22(20)33(25)21-7-2-1-4-17(21)14-34/h3,5-6,8-9,12-13,17,21,34H,1-2,4,7,10-11,14-15H2,(H,30,31,36)/t17-,21-/m0/s1
InChIKeyTZGYUMMRXNYHAW-UWJYYQICSA-N
XLogP4.39
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688422) is N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1[C@H]1CCCC[C@H]1CO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is TZGYUMMRXNYHAW-UWJYYQICSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c27-26(28,29)18-6-3-5-16(12-18)24(36)31-25-30-20-13-19(32-10-11-37-15-23(32)35)8-9-22(20)33(25)21-7-2-1-4-17(21)14-34/h3,5-6,8-9,12-13,17,21,34H,1-2,4,7,10-11,14-15H2,(H,30,31,36)/t17-,21-/m0/s1.
What are the key properties of N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 516.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).