2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide

C22H24ClN3O2 — CID 70095661

IUPAC2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](OCc1ccccc1)[C@H](CCc1ccccc1Cl)c1ncc(C(N)=O)[nH]1
InChIInChI=1S/C22H24ClN3O2/c1-15(28-14-16-7-3-2-4-8-16)18(22-25-13-20(26-22)21(24)27)12-11-17-9-5-6-10-19(17)23/h2-10,13,15,18H,11-12,14H2,1H3,(H2,24,27)(H,25,26)/t15-,18-/m0/s1
InChIKeyFPVQFFOQGUANNO-YJBOKZPZSA-N
MW397.91 g/mol
LogP4.48
Rot. Bonds9

About 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide

2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide (PubChem CID 70095661) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide
PubChem CID70095661
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](OCc1ccccc1)[C@H](CCc1ccccc1Cl)c1ncc(C(N)=O)[nH]1
InChIInChI=1S/C22H24ClN3O2/c1-15(28-14-16-7-3-2-4-8-16)18(22-25-13-20(26-22)21(24)27)12-11-17-9-5-6-10-19(17)23/h2-10,13,15,18H,11-12,14H2,1H3,(H2,24,27)(H,25,26)/t15-,18-/m0/s1
InChIKeyFPVQFFOQGUANNO-YJBOKZPZSA-N
XLogP4.48
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide (CID 70095661) is 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide is C[C@H](OCc1ccccc1)[C@H](CCc1ccccc1Cl)c1ncc(C(N)=O)[nH]1.
What is the InChIKey of 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide?
The InChIKey is FPVQFFOQGUANNO-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15(28-14-16-7-3-2-4-8-16)18(22-25-13-20(26-22)21(24)27)12-11-17-9-5-6-10-19(17)23/h2-10,13,15,18H,11-12,14H2,1H3,(H2,24,27)(H,25,26)/t15-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide?
2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide has a molecular weight of 397.91 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-chlorophenyl)-4-phenylmethoxypentan-3-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 70095661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).