N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride

C24H27ClF3N5O3 — CID 126688252

IUPACN-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCC1(C)NCCN(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.Cl
InChIInChI=1S/C24H26F3N5O3.ClH/c1-23(2)21(35)31(11-9-28-23)17-7-8-19-18(14-17)29-22(32(19)10-4-12-33)30-20(34)15-5-3-6-16(13-15)24(25,26)27;/h3,5-8,13-14,28,33H,4,9-12H2,1-2H3,(H,29,30,34);1H
InChIKeyXVCQRNPXLMEIRY-UHFFFAOYSA-N
MW525.96 g/mol
LogP3.83
Rot. Bonds6

About N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride

N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 126688252) has the molecular formula C24H27ClF3N5O3 and a molecular weight of 525.96 g/mol. Its IUPAC name is N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID126688252
Molecular FormulaC24H27ClF3N5O3
Molecular Weight525.96 g/mol
Exact Mass525.18
IUPAC NameN-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCC1(C)NCCN(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.Cl
InChIInChI=1S/C24H26F3N5O3.ClH/c1-23(2)21(35)31(11-9-28-23)17-7-8-19-18(14-17)29-22(32(19)10-4-12-33)30-20(34)15-5-3-6-16(13-15)24(25,26)27;/h3,5-8,13-14,28,33H,4,9-12H2,1-2H3,(H,29,30,34);1H
InChIKeyXVCQRNPXLMEIRY-UHFFFAOYSA-N
XLogP3.83
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 126688252) is N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride is CC1(C)NCCN(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.Cl.
What is the InChIKey of N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is XVCQRNPXLMEIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3.ClH/c1-23(2)21(35)31(11-9-28-23)17-7-8-19-18(14-17)29-22(32(19)10-4-12-33)30-20(34)15-5-3-6-16(13-15)24(25,26)27;/h3,5-8,13-14,28,33H,4,9-12H2,1-2H3,(H,29,30,34);1H.
What are the key properties of N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 525.96 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3-dimethyl-2-oxopiperazin-1-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 126688252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).