N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride

C24H25ClF3N5O3 — CID 126688591

IUPACN-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCNCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3N5O3.ClH/c25-24(26,27)16-3-1-2-15(12-16)22(34)30-23-29-19-13-18(31-10-11-35-14-21(31)33)4-5-20(19)32(23)17-6-8-28-9-7-17;/h1-5,12-13,17,28H,6-11,14H2,(H,29,30,34);1H
InChIKeyAPLZPLDTXFQQBE-UHFFFAOYSA-N
MW523.94 g/mol
LogP4.02
Rot. Bonds4

About N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride

N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 126688591) has the molecular formula C24H25ClF3N5O3 and a molecular weight of 523.94 g/mol. Its IUPAC name is N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID126688591
Molecular FormulaC24H25ClF3N5O3
Molecular Weight523.94 g/mol
Exact Mass523.16
IUPAC NameN-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCNCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3N5O3.ClH/c25-24(26,27)16-3-1-2-15(12-16)22(34)30-23-29-19-13-18(31-10-11-35-14-21(31)33)4-5-20(19)32(23)17-6-8-28-9-7-17;/h1-5,12-13,17,28H,6-11,14H2,(H,29,30,34);1H
InChIKeyAPLZPLDTXFQQBE-UHFFFAOYSA-N
XLogP4.02
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.94
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 126688591) is N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCNCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is APLZPLDTXFQQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3.ClH/c25-24(26,27)16-3-1-2-15(12-16)22(34)30-23-29-19-13-18(31-10-11-35-14-21(31)33)4-5-20(19)32(23)17-6-8-28-9-7-17;/h1-5,12-13,17,28H,6-11,14H2,(H,29,30,34);1H.
What are the key properties of N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 523.94 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-oxomorpholin-4-yl)-1-piperidin-4-ylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 126688591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).