N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide

C28H39FN4O3 — CID 158088650

IUPACN-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide
SMILESCc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1
InChIInChI=1S/C28H39FN4O3/c1-18(2)8-11-26(35)31-23(16-27(36)33-12-6-5-7-13-33)25(34)15-20(4)28-30-17-24(32-28)21-10-9-19(3)14-22(21)29/h9-10,14,17-18,20,23H,5-8,11-13,15-16H2,1-4H3,(H,30,32)(H,31,35)/t20-,23+/m1/s1
InChIKeyJYWAUHCBRAHNNI-OFNKIYASSA-N
MW498.64 g/mol
LogP4.91
Rot. Bonds11

About N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide (PubChem CID 158088650) has the molecular formula C28H39FN4O3 and a molecular weight of 498.64 g/mol. Its IUPAC name is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide
PubChem CID158088650
Molecular FormulaC28H39FN4O3
Molecular Weight498.64 g/mol
Exact Mass498.30
IUPAC NameN-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide
SMILESCc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1
InChIInChI=1S/C28H39FN4O3/c1-18(2)8-11-26(35)31-23(16-27(36)33-12-6-5-7-13-33)25(34)15-20(4)28-30-17-24(32-28)21-10-9-19(3)14-22(21)29/h9-10,14,17-18,20,23H,5-8,11-13,15-16H2,1-4H3,(H,30,32)(H,31,35)/t20-,23+/m1/s1
InChIKeyJYWAUHCBRAHNNI-OFNKIYASSA-N
XLogP4.91
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-pyrrolidin-1-ylheptan-3-yl]-4-methylpentanamide
CID 157382513
N-[1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]-4-methylpentanamide
CID 138545036
N-[(3S,6R)-6-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-(2-propan-2-ylpiperidin-1-yl)heptan-3-yl]-4-methylpentanamide
CID 159539388
N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide
CID 159704074
N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162295164
(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
CID 158350597
N-[(2S)-4-(azepan-1-yl)-1-[[(1S)-1-[4-(2,4-difluorophenyl)-1-methylimidazol-2-yl]ethyl]amino]-1,4-dioxobutan-2-yl]-4-methylpentanamide
CID 166980393
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide
CID 142558084
(2S)-2-amino-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-pyrrolidin-1-ylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]cyclobutanecarboxamide;(2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-N',N'-diethyl-2-(4-methylpentanoylamino)butanediamide;(2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-pyrrolidin-1-ylbutan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-pyrrolidin-1-ylbutan-2-yl]-4-methylpentanamide;N-[(2S)-1-[[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 160923571
3-[1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]imidazolidine-2,4-dione
CID 143823513
N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 138545075

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide?
The IUPAC name of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide (CID 158088650) is N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide?
The canonical SMILES for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide is Cc1ccc(-c2cnc([C@H](C)CC(=O)[C@H](CC(=O)N3CCCCC3)NC(=O)CCC(C)C)[nH]2)c(F)c1.
What is the InChIKey of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide?
The InChIKey is JYWAUHCBRAHNNI-OFNKIYASSA-N. The full InChI is InChI=1S/C28H39FN4O3/c1-18(2)8-11-26(35)31-23(16-27(36)33-12-6-5-7-13-33)25(34)15-20(4)28-30-17-24(32-28)21-10-9-19(3)14-22(21)29/h9-10,14,17-18,20,23H,5-8,11-13,15-16H2,1-4H3,(H,30,32)(H,31,35)/t20-,23+/m1/s1.
What are the key properties of N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide?
N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide has a molecular weight of 498.64 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1,4-dioxo-1-piperidin-1-ylheptan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 158088650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).