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

C26H27F2N5O3 — CID 69458979

IUPACN-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C26H27F2N5O3/c1-17-3-10-24(36-2)23(15-17)30-25(34)29-19-5-7-20(8-6-19)32-11-13-33(14-12-32)26(35)31-22-9-4-18(27)16-21(22)28/h3-10,15-16H,11-14H2,1-2H3,(H,31,35)(H2,29,30,34)
InChIKeyOFIARHLBHFLIBP-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.28
Rot. Bonds5

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

N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 69458979) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
PubChem CID69458979
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC NameN-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C26H27F2N5O3/c1-17-3-10-24(36-2)23(15-17)30-25(34)29-19-5-7-20(8-6-19)32-11-13-33(14-12-32)26(35)31-22-9-4-18(27)16-21(22)28/h3-10,15-16H,11-14H2,1-2H3,(H,31,35)(H2,29,30,34)
InChIKeyOFIARHLBHFLIBP-UHFFFAOYSA-N
XLogP5.28
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.28
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-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (CID 69458979) is N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is COc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is OFIARHLBHFLIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-17-3-10-24(36-2)23(15-17)30-25(34)29-19-5-7-20(8-6-19)32-11-13-33(14-12-32)26(35)31-22-9-4-18(27)16-21(22)28/h3-10,15-16H,11-14H2,1-2H3,(H,31,35)(H2,29,30,34).
What are the key properties of N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 69458979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).