N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

C20H26F3N5O2 — CID 55846218

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCn1ccnc1C(O)(CC(=O)NCc1ccc(N2CCCCCC2)nc1)C(F)(F)F
InChIInChI=1S/C20H26F3N5O2/c1-27-11-8-24-18(27)19(30,20(21,22)23)12-17(29)26-14-15-6-7-16(25-13-15)28-9-4-2-3-5-10-28/h6-8,11,13,30H,2-5,9-10,12,14H2,1H3,(H,26,29)
InChIKeyZJOGOEDUSWNLOA-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.65
Rot. Bonds6

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 55846218) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID55846218
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCn1ccnc1C(O)(CC(=O)NCc1ccc(N2CCCCCC2)nc1)C(F)(F)F
InChIInChI=1S/C20H26F3N5O2/c1-27-11-8-24-18(27)19(30,20(21,22)23)12-17(29)26-14-15-6-7-16(25-13-15)28-9-4-2-3-5-10-28/h6-8,11,13,30H,2-5,9-10,12,14H2,1H3,(H,26,29)
InChIKeyZJOGOEDUSWNLOA-UHFFFAOYSA-N
XLogP2.65
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide with MolForge

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Related Compounds

N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55637137
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
5-acetyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]thiophene-2-carboxamide
CID 51081411
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
CID 51930496
2-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 46598711
benzyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]acetate
CID 51334948
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
2-(4-butylphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 30832005
2-(2-fluorophenyl)sulfanyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745356

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 55846218) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is Cn1ccnc1C(O)(CC(=O)NCc1ccc(N2CCCCCC2)nc1)C(F)(F)F.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is ZJOGOEDUSWNLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-27-11-8-24-18(27)19(30,20(21,22)23)12-17(29)26-14-15-6-7-16(25-13-15)28-9-4-2-3-5-10-28/h6-8,11,13,30H,2-5,9-10,12,14H2,1H3,(H,26,29).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 425.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 55846218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).