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

C29H33F3N6O3 — CID 69451107

IUPACN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(N(C)C)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C29H33F3N6O3/c1-19-5-12-26(41-4)25(17-19)34-27(39)33-20-6-8-21(9-7-20)37-13-15-38(16-14-37)28(40)35-24-11-10-22(36(2)3)18-23(24)29(30,31)32/h5-12,17-18H,13-16H2,1-4H3,(H,35,40)(H2,33,34,39)
InChIKeyBKPRHDACQTUVDU-UHFFFAOYSA-N
MW570.62 g/mol
LogP6.09
Rot. Bonds6

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

N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 69451107) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
PubChem CID69451107
Molecular FormulaC29H33F3N6O3
Molecular Weight570.62 g/mol
Exact Mass570.26
IUPAC NameN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(N(C)C)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C29H33F3N6O3/c1-19-5-12-26(41-4)25(17-19)34-27(39)33-20-6-8-21(9-7-20)37-13-15-38(16-14-37)28(40)35-24-11-10-22(36(2)3)18-23(24)29(30,31)32/h5-12,17-18H,13-16H2,1-4H3,(H,35,40)(H2,33,34,39)
InChIKeyBKPRHDACQTUVDU-UHFFFAOYSA-N
XLogP6.09
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (CID 69451107) is N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is COc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(N(C)C)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is BKPRHDACQTUVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-19-5-12-26(41-4)25(17-19)34-27(39)33-20-6-8-21(9-7-20)37-13-15-38(16-14-37)28(40)35-24-11-10-22(36(2)3)18-23(24)29(30,31)32/h5-12,17-18H,13-16H2,1-4H3,(H,35,40)(H2,33,34,39).
What are the key properties of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 69451107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).