N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide

C30H30F3N5O — CID 118986645

IUPACN-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C30H30F3N5O/c1-34-29(39)15-14-27-20-28(36-38(27)26-12-10-25(11-13-26)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-13,20,35H,14-19H2,1H3,(H,34,39)
InChIKeyAJLOJUFSIDSBNN-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.31
Rot. Bonds7

About N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide

N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide (PubChem CID 118986645) has the molecular formula C30H30F3N5O and a molecular weight of 533.60 g/mol. Its IUPAC name is N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide
PubChem CID118986645
Molecular FormulaC30H30F3N5O
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC NameN-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C30H30F3N5O/c1-34-29(39)15-14-27-20-28(36-38(27)26-12-10-25(11-13-26)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-13,20,35H,14-19H2,1H3,(H,34,39)
InChIKeyAJLOJUFSIDSBNN-UHFFFAOYSA-N
XLogP5.31
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.31
H-Bond Donors ≤ 52
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-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide?
The IUPAC name of N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide (CID 118986645) is N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide.
What is the SMILES notation for N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide?
The canonical SMILES for N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1.
What is the InChIKey of N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide?
The InChIKey is AJLOJUFSIDSBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O/c1-34-29(39)15-14-27-20-28(36-38(27)26-12-10-25(11-13-26)37-18-16-35-17-19-37)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-13,20,35H,14-19H2,1H3,(H,34,39).
What are the key properties of N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide?
N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide has a molecular weight of 533.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[1-(4-piperazin-1-ylphenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-5-yl]propanamide is sourced from PubChem (CID 118986645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).