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

C27H27F4N5O3 — CID 91052698

IUPACN-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H27F4N5O3/c1-17-3-10-24(39-2)23(15-17)33-25(37)32-19-5-7-20(8-6-19)35-11-13-36(14-12-35)26(38)34-22-9-4-18(28)16-21(22)27(29,30)31/h3-10,15-16H,11-14H2,1-2H3,(H,34,38)(H2,32,33,37)
InChIKeySMOLBQQOCPCQDT-UHFFFAOYSA-N
MW545.54 g/mol
LogP6.16
Rot. Bonds5

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

N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 91052698) has the molecular formula C27H27F4N5O3 and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
PubChem CID91052698
Molecular FormulaC27H27F4N5O3
Molecular Weight545.54 g/mol
Exact Mass545.21
IUPAC NameN-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H27F4N5O3/c1-17-3-10-24(39-2)23(15-17)33-25(37)32-19-5-7-20(8-6-19)35-11-13-36(14-12-35)26(38)34-22-9-4-18(28)16-21(22)27(29,30)31/h3-10,15-16H,11-14H2,1-2H3,(H,34,38)(H2,32,33,37)
InChIKeySMOLBQQOCPCQDT-UHFFFAOYSA-N
XLogP6.16
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 56.16
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 N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (CID 91052698) is N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is COc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is SMOLBQQOCPCQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O3/c1-17-3-10-24(39-2)23(15-17)33-25(37)32-19-5-7-20(8-6-19)35-11-13-36(14-12-35)26(38)34-22-9-4-18(28)16-21(22)27(29,30)31/h3-10,15-16H,11-14H2,1-2H3,(H,34,38)(H2,32,33,37).
What are the key properties of N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 91052698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).