4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C28H30F3N5O3 — CID 90888134

IUPAC4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C28H30F3N5O3/c1-3-39-25-13-8-19(2)18-24(25)33-26(37)32-20-9-11-21(12-10-20)35-14-16-36(17-15-35)27(38)34-23-7-5-4-6-22(23)28(29,30)31/h4-13,18H,3,14-17H2,1-2H3,(H,34,38)(H2,32,33,37)
InChIKeyPXWVCRPHZDCQHE-UHFFFAOYSA-N
MW541.57 g/mol
LogP6.41
Rot. Bonds6

About 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 90888134) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID90888134
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C28H30F3N5O3/c1-3-39-25-13-8-19(2)18-24(25)33-26(37)32-20-9-11-21(12-10-20)35-14-16-36(17-15-35)27(38)34-23-7-5-4-6-22(23)28(29,30)31/h4-13,18H,3,14-17H2,1-2H3,(H,34,38)(H2,32,33,37)
InChIKeyPXWVCRPHZDCQHE-UHFFFAOYSA-N
XLogP6.41
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(trifluoromethyl)-2-(piperidin-1-yl)benzyl)-3-(3,4-dihydro-3-oxo-2H-benzo[b][1,4]oxazin-8-yl)urea
CID 53476472
1-(2-(dimethylamino)-4-(trifluoromethyl)benzyl)-3-(3,4-dihydro-3-oxo-2H-benzo[b][1,4]oxazin-8-yl)urea
CID 53476470
1-(2,4-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041628
1-(2,5-Difluorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041629
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014776
1,1-Dibenzyl-3-(2-methoxyphenyl)urea
CID 3595656
1,1-Dibenzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4167053
2-Ethyl-6-methyl-N-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 3227666
N-(2-Ethoxyphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 6469538
N-benzyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 6625603
4-(2-ethoxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 9115659
2-ethyl-N-(4-fluorobenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018089

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 90888134) is 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is PXWVCRPHZDCQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-3-39-25-13-8-19(2)18-24(25)33-26(37)32-20-9-11-21(12-10-20)35-14-16-36(17-15-35)27(38)34-23-7-5-4-6-22(23)28(29,30)31/h4-13,18H,3,14-17H2,1-2H3,(H,34,38)(H2,32,33,37).
What are the key properties of 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90888134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).