4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C27H26ClF4N5O4 — CID 11570676

IUPAC4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccc(OCCO)cc3C(F)(F)F)CC2)c(Cl)c1)Nc1ccccc1F
InChIInChI=1S/C27H26ClF4N5O4/c28-20-15-17(33-25(39)34-23-4-2-1-3-21(23)29)5-8-24(20)36-9-11-37(12-10-36)26(40)35-22-7-6-18(41-14-13-38)16-19(22)27(30,31)32/h1-8,15-16,38H,9-14H2,(H,35,40)(H2,33,34,39)
InChIKeyRHHIKTJYMUWJHV-UHFFFAOYSA-N
MW595.98 g/mol
LogP5.87
Rot. Bonds7

About 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 11570676) has the molecular formula C27H26ClF4N5O4 and a molecular weight of 595.98 g/mol. Its IUPAC name is 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID11570676
Molecular FormulaC27H26ClF4N5O4
Molecular Weight595.98 g/mol
Exact Mass595.16
IUPAC Name4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Nc3ccc(OCCO)cc3C(F)(F)F)CC2)c(Cl)c1)Nc1ccccc1F
InChIInChI=1S/C27H26ClF4N5O4/c28-20-15-17(33-25(39)34-23-4-2-1-3-21(23)29)5-8-24(20)36-9-11-37(12-10-36)26(40)35-22-7-6-18(41-14-13-38)16-19(22)27(30,31)32/h1-8,15-16,38H,9-14H2,(H,35,40)(H2,33,34,39)
InChIKeyRHHIKTJYMUWJHV-UHFFFAOYSA-N
XLogP5.87
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.98
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 11570676) is 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)Nc3ccc(OCCO)cc3C(F)(F)F)CC2)c(Cl)c1)Nc1ccccc1F.
What is the InChIKey of 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is RHHIKTJYMUWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF4N5O4/c28-20-15-17(33-25(39)34-23-4-2-1-3-21(23)29)5-8-24(20)36-9-11-37(12-10-36)26(40)35-22-7-6-18(41-14-13-38)16-19(22)27(30,31)32/h1-8,15-16,38H,9-14H2,(H,35,40)(H2,33,34,39).
What are the key properties of 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 595.98 g/mol, XLogP of 5.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(2-hydroxyethoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 11570676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).