3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide

C26H31F2N5O4 — CID 126688263

IUPAC3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide
SMILESCC1(C)C(=O)N(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)CCN1CCO
InChIInChI=1S/C26H31F2N5O4/c1-26(2)24(37)32(11-10-31(26)12-14-35)19-7-8-21-20(16-19)29-25(33(21)9-4-13-34)30-23(36)18-6-3-5-17(15-18)22(27)28/h3,5-8,15-16,22,34-35H,4,9-14H2,1-2H3,(H,29,30,36)
InChIKeyNJLDJONIGUGSLM-UHFFFAOYSA-N
MW515.56 g/mol
LogP3.03
Rot. Bonds9

About 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide (PubChem CID 126688263) has the molecular formula C26H31F2N5O4 and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide
PubChem CID126688263
Molecular FormulaC26H31F2N5O4
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Name3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide
SMILESCC1(C)C(=O)N(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)CCN1CCO
InChIInChI=1S/C26H31F2N5O4/c1-26(2)24(37)32(11-10-31(26)12-14-35)19-7-8-21-20(16-19)29-25(33(21)9-4-13-34)30-23(36)18-6-3-5-17(15-18)22(27)28/h3,5-8,15-16,22,34-35H,4,9-14H2,1-2H3,(H,29,30,36)
InChIKeyNJLDJONIGUGSLM-UHFFFAOYSA-N
XLogP3.03
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide (CID 126688263) is 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide is CC1(C)C(=O)N(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)CCN1CCO.
What is the InChIKey of 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
The InChIKey is NJLDJONIGUGSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O4/c1-26(2)24(37)32(11-10-31(26)12-14-35)19-7-8-21-20(16-19)29-25(33(21)9-4-13-34)30-23(36)18-6-3-5-17(15-18)22(27)28/h3,5-8,15-16,22,34-35H,4,9-14H2,1-2H3,(H,29,30,36).
What are the key properties of 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide has a molecular weight of 515.56 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[5-[4-(2-hydroxyethyl)-3,3-dimethyl-2-oxopiperazin-1-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).