N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide

C29H40FN3O2 — CID 58870639

IUPACN-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(C2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C29H40FN3O2/c1-5-21(6-2)28(34)31-24-14-15-25(26(30)20-24)22-16-18-33(19-17-22)27(23-12-10-9-11-13-23)29(35)32(7-3)8-4/h9-15,20-22,27H,5-8,16-19H2,1-4H3,(H,31,34)
InChIKeyPRHIBXSGZYFYGT-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.99
Rot. Bonds10

About N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide

N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 58870639) has the molecular formula C29H40FN3O2 and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID58870639
Molecular FormulaC29H40FN3O2
Molecular Weight481.66 g/mol
Exact Mass481.31
IUPAC NameN-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(C2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C29H40FN3O2/c1-5-21(6-2)28(34)31-24-14-15-25(26(30)20-24)22-16-18-33(19-17-22)27(23-12-10-9-11-13-23)29(35)32(7-3)8-4/h9-15,20-22,27H,5-8,16-19H2,1-4H3,(H,31,34)
InChIKeyPRHIBXSGZYFYGT-UHFFFAOYSA-N
XLogP5.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69305104
N-[2-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]pyrimidin-5-yl]-2-ethylbutanamide
CID 58870770
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-methylcyclopropane-1-carboxamide
CID 58870720
(3S)-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]oxolane-3-carboxamide
CID 58870766
N-[4-[4-[2-(diethylamino)-2-oxo-1-pyridin-2-ylethyl]-2-methylpiperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69304459
(2S)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-phenylacetamide
CID 30776820
N,N-diethyl-2-phenyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 55469592
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethyl-3,4-dihydropyrazole-3-carboxamide
CID 70143517
methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870710
methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate
CID 58870663
N-[4-[4-[2-(diethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-isocyanophenyl]-2-ethylbutanamide
CID 58870668
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-methoxyphenyl]cyclopentanecarboxamide
CID 58870702

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 58870639) is N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(C2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is PRHIBXSGZYFYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O2/c1-5-21(6-2)28(34)31-24-14-15-25(26(30)20-24)22-16-18-33(19-17-22)27(23-12-10-9-11-13-23)29(35)32(7-3)8-4/h9-15,20-22,27H,5-8,16-19H2,1-4H3,(H,31,34).
What are the key properties of N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 481.66 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 58870639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).