N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C24H25F3N4O4 — CID 126689250

IUPACN-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CC[C@@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CC[C@H](O)CO)C1=O
InChIInChI=1S/C24H25F3N4O4/c1-30-9-8-18(22(30)35)14-5-6-20-19(12-14)28-23(31(20)10-7-17(33)13-32)29-21(34)15-3-2-4-16(11-15)24(25,26)27/h2-6,11-12,17-18,32-33H,7-10,13H2,1H3,(H,28,29,34)/t17-,18-/m0/s1
InChIKeyPFQJOJCNORAUPG-ROUUACIJSA-N
MW490.48 g/mol
LogP3.00
Rot. Bonds7

About N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126689250) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126689250
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC NameN-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN1CC[C@@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CC[C@H](O)CO)C1=O
InChIInChI=1S/C24H25F3N4O4/c1-30-9-8-18(22(30)35)14-5-6-20-19(12-14)28-23(31(20)10-7-17(33)13-32)29-21(34)15-3-2-4-16(11-15)24(25,26)27/h2-6,11-12,17-18,32-33H,7-10,13H2,1H3,(H,28,29,34)/t17-,18-/m0/s1
InChIKeyPFQJOJCNORAUPG-ROUUACIJSA-N
XLogP3.00
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126689250) is N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN1CC[C@@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3CC[C@H](O)CO)C1=O.
What is the InChIKey of N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is PFQJOJCNORAUPG-ROUUACIJSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-30-9-8-18(22(30)35)14-5-6-20-19(12-14)28-23(31(20)10-7-17(33)13-32)29-21(34)15-3-2-4-16(11-15)24(25,26)27/h2-6,11-12,17-18,32-33H,7-10,13H2,1H3,(H,28,29,34)/t17-,18-/m0/s1.
What are the key properties of N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 490.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-3,4-dihydroxybutyl]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126689250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).