N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide

C32H34F3N5O — CID 155560174

IUPACN-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIInChI=1S/C32H34F3N5O/c1-21-6-7-24(16-29(21)23-8-9-25-19-36-38-30(25)17-23)31(41)37-27-15-22(14-26(18-27)32(33,34)35)20-39-10-12-40(13-11-39)28-4-2-3-5-28/h6-9,14-19,28H,2-5,10-13,20H2,1H3,(H,36,38)(H,37,41)
InChIKeyZJDRTNLOORTVBV-UHFFFAOYSA-N
MW561.65 g/mol
LogP6.87
Rot. Bonds6

About N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide

N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide (PubChem CID 155560174) has the molecular formula C32H34F3N5O and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide
PubChem CID155560174
Molecular FormulaC32H34F3N5O
Molecular Weight561.65 g/mol
Exact Mass561.27
IUPAC NameN-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIInChI=1S/C32H34F3N5O/c1-21-6-7-24(16-29(21)23-8-9-25-19-36-38-30(25)17-23)31(41)37-27-15-22(14-26(18-27)32(33,34)35)20-39-10-12-40(13-11-39)28-4-2-3-5-28/h6-9,14-19,28H,2-5,10-13,20H2,1H3,(H,36,38)(H,37,41)
InChIKeyZJDRTNLOORTVBV-UHFFFAOYSA-N
XLogP6.87
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide?
The IUPAC name of N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide (CID 155560174) is N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide.
What is the SMILES notation for N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide?
The canonical SMILES for N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C4CCCC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1.
What is the InChIKey of N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide?
The InChIKey is ZJDRTNLOORTVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O/c1-21-6-7-24(16-29(21)23-8-9-25-19-36-38-30(25)17-23)31(41)37-27-15-22(14-26(18-27)32(33,34)35)20-39-10-12-40(13-11-39)28-4-2-3-5-28/h6-9,14-19,28H,2-5,10-13,20H2,1H3,(H,36,38)(H,37,41).
What are the key properties of N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide?
N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide has a molecular weight of 561.65 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-cyclopentylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide is sourced from PubChem (CID 155560174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).