N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide

C20H17F5N4O2 — CID 20594444

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1CC(O)CN1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H17F5N4O2/c21-15-10(16(22)18(24)19(25)17(15)23)8-29-7-9(30)5-13(29)20(31)26-6-14-27-11-3-1-2-4-12(11)28-14/h1-4,9,13,30H,5-8H2,(H,26,31)(H,27,28)
InChIKeyIXUGVJBIGGSXHA-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.51
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 20594444) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID20594444
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)C1CC(O)CN1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H17F5N4O2/c21-15-10(16(22)18(24)19(25)17(15)23)8-29-7-9(30)5-13(29)20(31)26-6-14-27-11-3-1-2-4-12(11)28-14/h1-4,9,13,30H,5-8H2,(H,26,31)(H,27,28)
InChIKeyIXUGVJBIGGSXHA-UHFFFAOYSA-N
XLogP2.51
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 59977535
(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 59977513
N-(1H-benzimidazol-2-ylmethyl)-1-[(2,6-dichlorophenyl)methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 20594430
N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 17396832
cis-(1R,2S)-N-(1H-benzimidazol-2-ylmethyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 41015281
1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 112791080
N-(1H-benzimidazol-2-ylmethyl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 78769860
N-(1H-benzimidazol-2-ylmethyl)-1,4-dioxane-2-carboxamide
CID 47178137
3-amino-N-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119853959
N-(1H-benzimidazol-2-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 7546016
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
N-(1H-benzimidazol-2-ylmethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 20594444) is N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1nc2ccccc2[nH]1)C1CC(O)CN1Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IXUGVJBIGGSXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O2/c21-15-10(16(22)18(24)19(25)17(15)23)8-29-7-9(30)5-13(29)20(31)26-6-14-27-11-3-1-2-4-12(11)28-14/h1-4,9,13,30H,5-8H2,(H,26,31)(H,27,28).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-hydroxy-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 20594444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).