N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C31H35F3N8O — CID 25170768

IUPACN-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H35F3N8O/c1-20-8-9-22(14-29(20)42-19-28(37-38-42)27-18-35-39(3)21(27)2)30(43)36-24-15-23(31(32,33)34)16-26(17-24)41-12-10-40(11-13-41)25-6-4-5-7-25/h8-9,14-19,25H,4-7,10-13H2,1-3H3,(H,36,43)
InChIKeyGYRGJGZFFSSTFL-UHFFFAOYSA-N
MW592.67 g/mol
LogP5.62
Rot. Bonds6

About N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25170768) has the molecular formula C31H35F3N8O and a molecular weight of 592.67 g/mol. Its IUPAC name is N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
PubChem CID25170768
Molecular FormulaC31H35F3N8O
Molecular Weight592.67 g/mol
Exact Mass592.29
IUPAC NameN-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C31H35F3N8O/c1-20-8-9-22(14-29(20)42-19-28(37-38-42)27-18-35-39(3)21(27)2)30(43)36-24-15-23(31(32,33)34)16-26(17-24)41-12-10-40(11-13-41)25-6-4-5-7-25/h8-9,14-19,25H,4-7,10-13H2,1-3H3,(H,36,43)
InChIKeyGYRGJGZFFSSTFL-UHFFFAOYSA-N
XLogP5.62
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25170768) is N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is GYRGJGZFFSSTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O/c1-20-8-9-22(14-29(20)42-19-28(37-38-42)27-18-35-39(3)21(27)2)30(43)36-24-15-23(31(32,33)34)16-26(17-24)41-12-10-40(11-13-41)25-6-4-5-7-25/h8-9,14-19,25H,4-7,10-13H2,1-3H3,(H,36,43).
What are the key properties of N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 592.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25170768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).