4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C26H32F3N5O4 — CID 42673279

IUPAC4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)COC)ccc1N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H32F3N5O4/c1-4-32(5-2)24(36)21-16-20(30-23(35)17-38-3)9-10-22(21)33-11-13-34(14-12-33)25(37)31-19-8-6-7-18(15-19)26(27,28)29/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H,30,35)(H,31,37)
InChIKeyYWUJIQIIMZLQBJ-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.13
Rot. Bonds8

About 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 42673279) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID42673279
Molecular FormulaC26H32F3N5O4
Molecular Weight535.57 g/mol
Exact Mass535.24
IUPAC Name4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)COC)ccc1N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H32F3N5O4/c1-4-32(5-2)24(36)21-16-20(30-23(35)17-38-3)9-10-22(21)33-11-13-34(14-12-33)25(37)31-19-8-6-7-18(15-19)26(27,28)29/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H,30,35)(H,31,37)
InChIKeyYWUJIQIIMZLQBJ-UHFFFAOYSA-N
XLogP4.13
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
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

4-[2-(piperidine-1-carbonyl)-4-(propanoylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42678966
5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42661858
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 1066302
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42675475
4-[4-[[2-[2-methoxyethyl(3-methylbutanoyl)amino]acetyl]amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42675522
4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42673291
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42678626
4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42673346
N,N-diethyl-5-[(3-fluorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066998
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 42673279) is 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)COC)ccc1N1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is YWUJIQIIMZLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-4-32(5-2)24(36)21-16-20(30-23(35)17-38-3)9-10-22(21)33-11-13-34(14-12-33)25(37)31-19-8-6-7-18(15-19)26(27,28)29/h6-10,15-16H,4-5,11-14,17H2,1-3H3,(H,30,35)(H,31,37).
What are the key properties of 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylcarbamoyl)-4-[(2-methoxyacetyl)amino]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 42673279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).