2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide

C22H33FN4O — CID 95774073

IUPAC2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide
SMILESCCCCCC[C@H](C)NC(=O)CN(C)[C@@H](c1cccc(F)c1)c1cnn(C)c1
InChIInChI=1S/C22H33FN4O/c1-5-6-7-8-10-17(2)25-21(28)16-26(3)22(19-14-24-27(4)15-19)18-11-9-12-20(23)13-18/h9,11-15,17,22H,5-8,10,16H2,1-4H3,(H,25,28)/t17-,22-/m0/s1
InChIKeyDWVRLAVPELXJOQ-JTSKRJEESA-N
MW388.53 g/mol
LogP4.06
Rot. Bonds11

About 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide

2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide (PubChem CID 95774073) has the molecular formula C22H33FN4O and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide
PubChem CID95774073
Molecular FormulaC22H33FN4O
Molecular Weight388.53 g/mol
Exact Mass388.26
IUPAC Name2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide
SMILESCCCCCC[C@H](C)NC(=O)CN(C)[C@@H](c1cccc(F)c1)c1cnn(C)c1
InChIInChI=1S/C22H33FN4O/c1-5-6-7-8-10-17(2)25-21(28)16-26(3)22(19-14-24-27(4)15-19)18-11-9-12-20(23)13-18/h9,11-15,17,22H,5-8,10,16H2,1-4H3,(H,25,28)/t17-,22-/m0/s1
InChIKeyDWVRLAVPELXJOQ-JTSKRJEESA-N
XLogP4.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(R)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-(4-phenoxyphenyl)acetamide
CID 95768289
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine
CID 111793761
N-butyl-2-[[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-methylamino]acetamide
CID 95145307
2-[(3-chlorophenyl)methyl-methylamino]-N-[(2S)-heptan-2-yl]acetamide
CID 94897707
2-[(3-chlorophenyl)methyl-methylamino]-N-heptan-2-ylacetamide
CID 56827984
1-[[(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]-4-methylpentan-3-ol
CID 110010875
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2R)-heptan-2-yl]acetamide
CID 36617877
1-(3-fluorophenyl)hexan-1-ol
CID 62607026
N-(3-fluorophenyl)-2-(octan-2-ylamino)acetamide
CID 60689776
2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115289693
2-(4-aminopyrazol-1-yl)-N-heptan-2-ylacetamide
CID 43575022
2-[ethyl(methyl)amino]-N-heptan-2-ylacetamide
CID 71891384

Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide?
The IUPAC name of 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide (CID 95774073) is 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide.
What is the SMILES notation for 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide?
The canonical SMILES for 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide is CCCCCC[C@H](C)NC(=O)CN(C)[C@@H](c1cccc(F)c1)c1cnn(C)c1.
What is the InChIKey of 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide?
The InChIKey is DWVRLAVPELXJOQ-JTSKRJEESA-N. The full InChI is InChI=1S/C22H33FN4O/c1-5-6-7-8-10-17(2)25-21(28)16-26(3)22(19-14-24-27(4)15-19)18-11-9-12-20(23)13-18/h9,11-15,17,22H,5-8,10,16H2,1-4H3,(H,25,28)/t17-,22-/m0/s1.
What are the key properties of 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide?
2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide has a molecular weight of 388.53 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-methylamino]-N-[(2S)-octan-2-yl]acetamide is sourced from PubChem (CID 95774073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).