N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide

C30H35F3N4O3 — CID 123758149

IUPACN-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
SMILESCC(O)C(=O)N(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C30H35F3N4O3/c1-19(38)30(39)37(17-22-14-34-15-26(22)33)28(21-9-11-40-12-10-21)29-35-27(24-13-23(31)7-8-25(24)32)18-36(29)16-20-5-3-2-4-6-20/h2-8,13,18-19,21-22,26,28,34,38H,9-12,14-17H2,1H3
InChIKeyWBDLPVVBUYMRKE-UHFFFAOYSA-N
MW556.63 g/mol
LogP4.11
Rot. Bonds9

About N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide

N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide (PubChem CID 123758149) has the molecular formula C30H35F3N4O3 and a molecular weight of 556.63 g/mol. Its IUPAC name is N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
PubChem CID123758149
Molecular FormulaC30H35F3N4O3
Molecular Weight556.63 g/mol
Exact Mass556.27
IUPAC NameN-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
SMILESCC(O)C(=O)N(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C30H35F3N4O3/c1-19(38)30(39)37(17-22-14-34-15-26(22)33)28(21-9-11-40-12-10-21)29-35-27(24-13-23(31)7-8-25(24)32)18-36(29)16-20-5-3-2-4-6-20/h2-8,13,18-19,21-22,26,28,34,38H,9-12,14-17H2,1H3
InChIKeyWBDLPVVBUYMRKE-UHFFFAOYSA-N
XLogP4.11
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
CID 123799278
N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxyacetamide;ethane
CID 144716217
(2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide
CID 90461838
(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[(5-oxopyrrolidin-3-yl)methyl]propanamide
CID 90457595
[(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate
CID 90458069
4-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]methyl]-N-pentylpiperidine-1-carboxamide
CID 123445367
(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
CID 86271070
[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate
CID 86271266
(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide
CID 90458347
1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea
CID 90458509
1-[[4-(2,5-difluorophenyl)-1-ethylimidazol-2-yl]-(oxan-4-yl)methyl]-3-(2,3-dihydroxypropyl)-1-[(4-fluoropyrrolidin-3-yl)methyl]urea;ethane
CID 144716569
(2R)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]morpholine-2-carboxamide
CID 90458451

Frequently Asked Questions

What is the IUPAC name of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide?
The IUPAC name of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide (CID 123758149) is N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide.
What is the SMILES notation for N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide?
The canonical SMILES for N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide is CC(O)C(=O)N(CC1CNCC1F)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.
What is the InChIKey of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide?
The InChIKey is WBDLPVVBUYMRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O3/c1-19(38)30(39)37(17-22-14-34-15-26(22)33)28(21-9-11-40-12-10-21)29-35-27(24-13-23(31)7-8-25(24)32)18-36(29)16-20-5-3-2-4-6-20/h2-8,13,18-19,21-22,26,28,34,38H,9-12,14-17H2,1H3.
What are the key properties of N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide?
N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide has a molecular weight of 556.63 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide is sourced from PubChem (CID 123758149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).