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

C72H75F9N12O9 — CID 159117376

IUPACN-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.CN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.CN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O
InChIInChI=1S/3C24H25F3N4O3/c3*1-23(9-11-30(2)21(23)34)16-7-8-19-18(14-16)28-22(31(19)10-4-12-32)29-20(33)15-5-3-6-17(13-15)24(25,26)27/h3*3,5-8,13-14,32H,4,9-12H2,1-2H3,(H,28,29,33)
InChIKeyKFGIQMQOKVSEDY-UHFFFAOYSA-N
MW1423.45 g/mol
LogP11.43
Rot. Bonds18

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

N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 159117376) has the molecular formula C72H75F9N12O9 and a molecular weight of 1423.45 g/mol. Its IUPAC name is N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID159117376
Molecular FormulaC72H75F9N12O9
Molecular Weight1423.45 g/mol
Exact Mass1422.56
IUPAC NameN-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.CN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.CN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O
InChIInChI=1S/3C24H25F3N4O3/c3*1-23(9-11-30(2)21(23)34)16-7-8-19-18(14-16)28-22(31(19)10-4-12-32)29-20(33)15-5-3-6-17(13-15)24(25,26)27/h3*3,5-8,13-14,32H,4,9-12H2,1-2H3,(H,28,29,33)
InChIKeyKFGIQMQOKVSEDY-UHFFFAOYSA-N
XLogP11.43
TPSA262.38 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001423.45
LogP ≤ 511.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 159117376) is N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.CN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.CN1CCC(C)(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CCCO)C1=O.
What is the InChIKey of N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KFGIQMQOKVSEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H25F3N4O3/c3*1-23(9-11-30(2)21(23)34)16-7-8-19-18(14-16)28-22(31(19)10-4-12-32)29-20(33)15-5-3-6-17(13-15)24(25,26)27/h3*3,5-8,13-14,32H,4,9-12H2,1-2H3,(H,28,29,33).
What are the key properties of N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 1423.45 g/mol, XLogP of 11.43, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159117376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).