N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

C22H24F3N5O4 — CID 46551379

IUPACN-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C22H24F3N5O4/c23-22(24,25)17-6-7-18(19(14-17)30(33)34)29-12-10-28(11-13-29)9-8-20(31)27-21(32)26-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H2,26,27,31,32)
InChIKeyMGHFNJOTTBSBQO-UHFFFAOYSA-N
MW479.46 g/mol
LogP3.15
Rot. Bonds7

About N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 46551379) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
PubChem CID46551379
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC NameN-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C22H24F3N5O4/c23-22(24,25)17-6-7-18(19(14-17)30(33)34)29-12-10-28(11-13-29)9-8-20(31)27-21(32)26-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H2,26,27,31,32)
InChIKeyMGHFNJOTTBSBQO-UHFFFAOYSA-N
XLogP3.15
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
1-(4-fluoronaphthalen-1-yl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 71591339
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638
1-(4-chlorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4239098
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
N-(benzylcarbamoyl)-3-(4-benzylpiperazin-1-yl)propanamide
CID 46551381
3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019501
2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
CID 46689434
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376727
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 46551379) is N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The InChIKey is MGHFNJOTTBSBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c23-22(24,25)17-6-7-18(19(14-17)30(33)34)29-12-10-28(11-13-29)9-8-20(31)27-21(32)26-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H2,26,27,31,32).
What are the key properties of N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 479.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 46551379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).