3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide

C21H28N4O3 — CID 171566244

IUPAC3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide
SMILESCOC1CCC(NC(=O)c2cc(N3CCC[C@@H]3O)cc(-n3ccnc3)c2)CC1
InChIInChI=1S/C21H28N4O3/c1-28-19-6-4-16(5-7-19)23-21(27)15-11-17(24-10-8-22-14-24)13-18(12-15)25-9-2-3-20(25)26/h8,10-14,16,19-20,26H,2-7,9H2,1H3,(H,23,27)/t16?,19?,20-/m0/s1
InChIKeyHKWNFLUGUCTUGV-GQOXECLESA-N
MW384.48 g/mol
LogP2.48
Rot. Bonds5

About 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide

3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide (PubChem CID 171566244) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide.

Molecular Properties

Compound Name3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide
PubChem CID171566244
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide
SMILESCOC1CCC(NC(=O)c2cc(N3CCC[C@@H]3O)cc(-n3ccnc3)c2)CC1
InChIInChI=1S/C21H28N4O3/c1-28-19-6-4-16(5-7-19)23-21(27)15-11-17(24-10-8-22-14-24)13-18(12-15)25-9-2-3-20(25)26/h8,10-14,16,19-20,26H,2-7,9H2,1H3,(H,23,27)/t16?,19?,20-/m0/s1
InChIKeyHKWNFLUGUCTUGV-GQOXECLESA-N
XLogP2.48
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-di(imidazol-1-yl)-N-[4-(2-methoxyethoxy)cyclohexyl]pyridine-4-carboxamide
CID 156885976
3-imidazol-1-yl-N-(4-methoxycyclohexyl)-5-methylpyridine-2-carboxamide
CID 171474975
4-imidazol-1-yl-N-piperidin-4-ylbenzamide
CID 14664369
2-imidazol-1-yl-N-[4-(2-methoxyethoxy)cyclohexyl]pyridine-4-carboxamide
CID 156885753
N-cyclopropyl-4-(4-methoxypiperidin-1-yl)benzamide
CID 91813653
7-cyano-3-imidazol-1-yl-N-(4-methoxycyclohexyl)isoquinoline-1-carboxamide
CID 172628369
6-imidazol-1-yl-N-(3-methoxycyclopentyl)pyridine-2-carboxamide
CID 166481672
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-imidazol-1-yl-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide
CID 171566330
N-cyclopropyl-4-imidazol-1-yl-3-pyrrol-1-ylbenzamide
CID 92576982
2-imidazol-1-yl-N-[(3R)-1-methylsulfonylpiperidin-3-yl]pyridine-4-carboxamide
CID 94818852
methyl 3-cyclopropyl-3-[(4-imidazol-1-ylbenzoyl)amino]propanoate
CID 71973763
3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide
CID 169357814

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide?
The IUPAC name of 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide (CID 171566244) is 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide.
What is the SMILES notation for 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide?
The canonical SMILES for 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide is COC1CCC(NC(=O)c2cc(N3CCC[C@@H]3O)cc(-n3ccnc3)c2)CC1.
What is the InChIKey of 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide?
The InChIKey is HKWNFLUGUCTUGV-GQOXECLESA-N. The full InChI is InChI=1S/C21H28N4O3/c1-28-19-6-4-16(5-7-19)23-21(27)15-11-17(24-10-8-22-14-24)13-18(12-15)25-9-2-3-20(25)26/h8,10-14,16,19-20,26H,2-7,9H2,1H3,(H,23,27)/t16?,19?,20-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide?
3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide has a molecular weight of 384.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxypyrrolidin-1-yl]-5-imidazol-1-yl-N-(4-methoxycyclohexyl)benzamide is sourced from PubChem (CID 171566244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).