N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

C27H32FN5O — CID 68933477

IUPACN-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccn3)c3ccccn3)CC2)c(F)c1
InChIInChI=1S/C27H32FN5O/c1-3-20(4-2)27(34)31-21-11-12-25(22(28)19-21)32-15-17-33(18-16-32)26(23-9-5-7-13-29-23)24-10-6-8-14-30-24/h5-14,19-20,26H,3-4,15-18H2,1-2H3,(H,31,34)
InChIKeyWWQDGMCUSBXBIS-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.90
Rot. Bonds8

About N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 68933477) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID68933477
Molecular FormulaC27H32FN5O
Molecular Weight461.59 g/mol
Exact Mass461.26
IUPAC NameN-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccn3)c3ccccn3)CC2)c(F)c1
InChIInChI=1S/C27H32FN5O/c1-3-20(4-2)27(34)31-21-11-12-25(22(28)19-21)32-15-17-33(18-16-32)26(23-9-5-7-13-29-23)24-10-6-8-14-30-24/h5-14,19-20,26H,3-4,15-18H2,1-2H3,(H,31,34)
InChIKeyWWQDGMCUSBXBIS-UHFFFAOYSA-N
XLogP4.90
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[3-fluoro-4-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide
CID 67678645
N-[4-[4-[2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-2-methylpiperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69304459
methyl (4S)-2-[[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-phenylmethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 67678882
methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870710
N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69305104
N-[4-[4-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69322347
N-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4-pyridin-2-ylbenzamide
CID 71292346
2-ethyl-N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]butanamide
CID 17309248
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
1-(2,4-difluorophenyl)-4-(1-pyridin-2-ylethyl)piperazine
CID 110452657
methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate
CID 58870663
N-(3-fluoro-4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17455398

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 68933477) is N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(c3ccccn3)c3ccccn3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is WWQDGMCUSBXBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O/c1-3-20(4-2)27(34)31-21-11-12-25(22(28)19-21)32-15-17-33(18-16-32)26(23-9-5-7-13-29-23)24-10-6-8-14-30-24/h5-14,19-20,26H,3-4,15-18H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 461.59 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 68933477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).