4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide

C29H25F3N8O2 — CID 166377009

IUPAC4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESN#Cc1ccc(-c2cc(N3CCN(C(=O)Nc4cccc(NC(=O)Nc5cccc(C(F)(F)F)c5)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C29H25F3N8O2/c30-29(31,32)21-3-1-4-22(15-21)34-27(41)35-23-5-2-6-24(16-23)36-28(42)40-13-11-39(12-14-40)26-17-25(37-38-26)20-9-7-19(18-33)8-10-20/h1-10,15-17H,11-14H2,(H,36,42)(H,37,38)(H2,34,35,41)
InChIKeyMNWVDACOTYOBQF-UHFFFAOYSA-N
MW574.57 g/mol
LogP5.97
Rot. Bonds5

About 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide

4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 166377009) has the molecular formula C29H25F3N8O2 and a molecular weight of 574.57 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide
PubChem CID166377009
Molecular FormulaC29H25F3N8O2
Molecular Weight574.57 g/mol
Exact Mass574.21
IUPAC Name4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESN#Cc1ccc(-c2cc(N3CCN(C(=O)Nc4cccc(NC(=O)Nc5cccc(C(F)(F)F)c5)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C29H25F3N8O2/c30-29(31,32)21-3-1-4-22(15-21)34-27(41)35-23-5-2-6-24(16-23)36-28(42)40-13-11-39(12-14-40)26-17-25(37-38-26)20-9-7-19(18-33)8-10-20/h1-10,15-17H,11-14H2,(H,36,42)(H,37,38)(H2,34,35,41)
InChIKeyMNWVDACOTYOBQF-UHFFFAOYSA-N
XLogP5.97
TPSA129.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
4-(2,6-dimethoxypyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42154575
4-[5-(dimethylamino)pyridazin-3-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 91968747
4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944722
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944892
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
1-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 43992106
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-cyanophenyl)piperazine-1-carboxamide
CID 3799231
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
4-[(1-methylpyrazol-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293574

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide (CID 166377009) is 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide is N#Cc1ccc(-c2cc(N3CCN(C(=O)Nc4cccc(NC(=O)Nc5cccc(C(F)(F)F)c5)c4)CC3)n[nH]2)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is MNWVDACOTYOBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N8O2/c30-29(31,32)21-3-1-4-22(15-21)34-27(41)35-23-5-2-6-24(16-23)36-28(42)40-13-11-39(12-14-40)26-17-25(37-38-26)20-9-7-19(18-33)8-10-20/h1-10,15-17H,11-14H2,(H,36,42)(H,37,38)(H2,34,35,41).
What are the key properties of 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide?
4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 574.57 g/mol, XLogP of 5.97, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)-1H-pyrazol-3-yl]-N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 166377009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).