2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide

C29H35FN4O2 — CID 91142455

IUPAC2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide
SMILESCCC1CN(C(C(N)=O)C(C)c2ccc3ccccc3c2)CCN1C(=O)C(N)Cc1ccc(F)cc1
InChIInChI=1S/C29H35FN4O2/c1-3-25-18-33(14-15-34(25)29(36)26(31)16-20-8-12-24(30)13-9-20)27(28(32)35)19(2)22-11-10-21-6-4-5-7-23(21)17-22/h4-13,17,19,25-27H,3,14-16,18,31H2,1-2H3,(H2,32,35)
InChIKeyJUGOAQFZUHPZLN-UHFFFAOYSA-N
MW490.62 g/mol
LogP3.43
Rot. Bonds8

About 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide (PubChem CID 91142455) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide
PubChem CID91142455
Molecular FormulaC29H35FN4O2
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC Name2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide
SMILESCCC1CN(C(C(N)=O)C(C)c2ccc3ccccc3c2)CCN1C(=O)C(N)Cc1ccc(F)cc1
InChIInChI=1S/C29H35FN4O2/c1-3-25-18-33(14-15-34(25)29(36)26(31)16-20-8-12-24(30)13-9-20)27(28(32)35)19(2)22-11-10-21-6-4-5-7-23(21)17-22/h4-13,17,19,25-27H,3,14-16,18,31H2,1-2H3,(H2,32,35)
InChIKeyJUGOAQFZUHPZLN-UHFFFAOYSA-N
XLogP3.43
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(3-fluorophenyl)butanamide
CID 90986146
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(4-chlorophenyl)butanamide
CID 91378804
tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 58737094
2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)butanamide
CID 90834868
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-3-(4-cyanophenyl)butanamide
CID 91105417
[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-3-phenylpropyl] acetate
CID 130304203
N-[1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 91575712
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 11756364
2-amino-N-[1-[4-(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methylpropanamide;2-[4-[2-amino-3-(4-chlorophenyl)propanoyl]-3-methylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide;1-amino-N-[3-(4-fluorophenyl)-1-[2-(methoxymethyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide;2-[4-(2-amino-3-naphthalen-2-ylpropanoyl)-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 165105116
(2S)-2-[(3S)-4-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-3-(cyclopropylmethyl)-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
CID 58737071
N-[2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-propylpiperazin-1-yl]-3-(4-chlorophenyl)propyl]-2,2,2-trifluoro-N-(2-fluoroethyl)acetamide
CID 87900648
2-[[4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propan-2-ylpiperazin-1-yl]methyl]-3-naphthalen-2-ylpropanamide
CID 91255088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide?
The IUPAC name of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide (CID 91142455) is 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide.
What is the SMILES notation for 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide?
The canonical SMILES for 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide is CCC1CN(C(C(N)=O)C(C)c2ccc3ccccc3c2)CCN1C(=O)C(N)Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide?
The InChIKey is JUGOAQFZUHPZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2/c1-3-25-18-33(14-15-34(25)29(36)26(31)16-20-8-12-24(30)13-9-20)27(28(32)35)19(2)22-11-10-21-6-4-5-7-23(21)17-22/h4-13,17,19,25-27H,3,14-16,18,31H2,1-2H3,(H2,32,35).
What are the key properties of 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide?
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide has a molecular weight of 490.62 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-ethylpiperazin-1-yl]-3-naphthalen-2-ylbutanamide is sourced from PubChem (CID 91142455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).