N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide

C25H27F3N4O2 — CID 69369225

IUPACN-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCCC1CCNC1
InChIInChI=1S/C25H27F3N4O2/c1-32-22(11-13-30-32)21-15-20(8-9-23(21)34-14-2-3-17-10-12-29-16-17)31-24(33)18-4-6-19(7-5-18)25(26,27)28/h4-9,11,13,15,17,29H,2-3,10,12,14,16H2,1H3,(H,31,33)
InChIKeyZVTBUDOTDYVFIW-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.13
Rot. Bonds8

About N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide

N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 69369225) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID69369225
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC NameN-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCCC1CCNC1
InChIInChI=1S/C25H27F3N4O2/c1-32-22(11-13-30-32)21-15-20(8-9-23(21)34-14-2-3-17-10-12-29-16-17)31-24(33)18-4-6-19(7-5-18)25(26,27)28/h4-9,11,13,15,17,29H,2-3,10,12,14,16H2,1H3,(H,31,33)
InChIKeyZVTBUDOTDYVFIW-UHFFFAOYSA-N
XLogP5.13
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide (CID 69369225) is N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCCC1CCNC1.
What is the InChIKey of N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZVTBUDOTDYVFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-32-22(11-13-30-32)21-15-20(8-9-23(21)34-14-2-3-17-10-12-29-16-17)31-24(33)18-4-6-19(7-5-18)25(26,27)28/h4-9,11,13,15,17,29H,2-3,10,12,14,16H2,1H3,(H,31,33).
What are the key properties of N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide?
N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 472.51 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpyrazol-3-yl)-4-(3-pyrrolidin-3-ylpropoxy)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 69369225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).