1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide

C20H21ClN4O3 — CID 10201023

IUPAC1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O)[C@@H](CCOc1cccc(-c2ccc(Cl)cc2)n1)n1cnc(C(N)=O)c1
InChIInChI=1S/C20H21ClN4O3/c1-13(26)18(25-11-17(20(22)27)23-12-25)9-10-28-19-4-2-3-16(24-19)14-5-7-15(21)8-6-14/h2-8,11-13,18,26H,9-10H2,1H3,(H2,22,27)/t13-,18+/m0/s1
InChIKeyCVNFTGZAMFIYKU-SCLBCKFNSA-N
MW400.87 g/mol
LogP3.09
Rot. Bonds8

About 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide

1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (PubChem CID 10201023) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
PubChem CID10201023
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O)[C@@H](CCOc1cccc(-c2ccc(Cl)cc2)n1)n1cnc(C(N)=O)c1
InChIInChI=1S/C20H21ClN4O3/c1-13(26)18(25-11-17(20(22)27)23-12-25)9-10-28-19-4-2-3-16(24-19)14-5-7-15(21)8-6-14/h2-8,11-13,18,26H,9-10H2,1H3,(H2,22,27)/t13-,18+/m0/s1
InChIKeyCVNFTGZAMFIYKU-SCLBCKFNSA-N
XLogP3.09
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide (CID 10201023) is 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is C[C@H](O)[C@@H](CCOc1cccc(-c2ccc(Cl)cc2)n1)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
The InChIKey is CVNFTGZAMFIYKU-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-13(26)18(25-11-17(20(22)27)23-12-25)9-10-28-19-4-2-3-16(24-19)14-5-7-15(21)8-6-14/h2-8,11-13,18,26H,9-10H2,1H3,(H2,22,27)/t13-,18+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide?
1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 10201023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).