4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C28H29F4N5O3 — CID 90914896

IUPAC4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(F)cccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C28H29F4N5O3/c1-3-40-24-12-7-18(2)17-23(24)34-26(38)33-19-8-10-20(11-9-19)36-13-15-37(16-14-36)27(39)35-25-21(28(30,31)32)5-4-6-22(25)29/h4-12,17H,3,13-16H2,1-2H3,(H,35,39)(H2,33,34,38)
InChIKeyYMRAJVXNQHZHRR-UHFFFAOYSA-N
MW559.56 g/mol
LogP6.55
Rot. Bonds6

About 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 90914896) has the molecular formula C28H29F4N5O3 and a molecular weight of 559.56 g/mol. Its IUPAC name is 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID90914896
Molecular FormulaC28H29F4N5O3
Molecular Weight559.56 g/mol
Exact Mass559.22
IUPAC Name4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(F)cccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C28H29F4N5O3/c1-3-40-24-12-7-18(2)17-23(24)34-26(38)33-19-8-10-20(11-9-19)36-13-15-37(16-14-36)27(39)35-25-21(28(30,31)32)5-4-6-22(25)29/h4-12,17H,3,13-16H2,1-2H3,(H,35,39)(H2,33,34,38)
InChIKeyYMRAJVXNQHZHRR-UHFFFAOYSA-N
XLogP6.55
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 56.55
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 90914896) is 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(F)cccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is YMRAJVXNQHZHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O3/c1-3-40-24-12-7-18(2)17-23(24)34-26(38)33-19-8-10-20(11-9-19)36-13-15-37(16-14-36)27(39)35-25-21(28(30,31)32)5-4-6-22(25)29/h4-12,17H,3,13-16H2,1-2H3,(H,35,39)(H2,33,34,38).
What are the key properties of 4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-[(2-ethoxy-5-methylphenyl)carbamoylamino]phenyl]-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 559.56 g/mol, XLogP of 6.55, 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-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90914896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).