N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide

C26H32FN5O — CID 58055750

IUPACN,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(C)[nH]n3)cc2F)CC1
InChIInChI=1S/C26H32FN5O/c1-4-30(5-2)26(33)25(20-9-7-6-8-10-20)32-15-13-31(14-16-32)24-12-11-21(18-22(24)27)23-17-19(3)28-29-23/h6-12,17-18,25H,4-5,13-16H2,1-3H3,(H,28,29)
InChIKeyRCCMWTZGQGINTI-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.26
Rot. Bonds7

About N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide

N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 58055750) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID58055750
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC NameN,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(C)[nH]n3)cc2F)CC1
InChIInChI=1S/C26H32FN5O/c1-4-30(5-2)26(33)25(20-9-7-6-8-10-20)32-15-13-31(14-16-32)24-12-11-21(18-22(24)27)23-17-19(3)28-29-23/h6-12,17-18,25H,4-5,13-16H2,1-3H3,(H,28,29)
InChIKeyRCCMWTZGQGINTI-UHFFFAOYSA-N
XLogP4.26
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (CID 58055750) is N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(C)[nH]n3)cc2F)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is RCCMWTZGQGINTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-4-30(5-2)26(33)25(20-9-7-6-8-10-20)32-15-13-31(14-16-32)24-12-11-21(18-22(24)27)23-17-19(3)28-29-23/h6-12,17-18,25H,4-5,13-16H2,1-3H3,(H,28,29).
What are the key properties of N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 449.57 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 58055750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).