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

C29H30F3N5O — CID 155542710

IUPACN-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide
SMILESCCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5cn[nH]c5c4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H30F3N5O/c1-3-36-8-10-37(11-9-36)18-20-12-24(29(30,31)32)16-25(13-20)34-28(38)22-5-4-19(2)26(14-22)21-6-7-23-17-33-35-27(23)15-21/h4-7,12-17H,3,8-11,18H2,1-2H3,(H,33,35)(H,34,38)
InChIKeyZXLPISITSIDONA-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.95
Rot. Bonds6

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

N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide (PubChem CID 155542710) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide
PubChem CID155542710
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC NameN-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide
SMILESCCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5cn[nH]c5c4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H30F3N5O/c1-3-36-8-10-37(11-9-36)18-20-12-24(29(30,31)32)16-25(13-20)34-28(38)22-5-4-19(2)26(14-22)21-6-7-23-17-33-35-27(23)15-21/h4-7,12-17H,3,8-11,18H2,1-2H3,(H,33,35)(H,34,38)
InChIKeyZXLPISITSIDONA-UHFFFAOYSA-N
XLogP5.95
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide?
The IUPAC name of N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide (CID 155542710) is N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide.
What is the SMILES notation for N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide?
The canonical SMILES for N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide is CCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5cn[nH]c5c4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide?
The InChIKey is ZXLPISITSIDONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-3-36-8-10-37(11-9-36)18-20-12-24(29(30,31)32)16-25(13-20)34-28(38)22-5-4-19(2)26(14-22)21-6-7-23-17-33-35-27(23)15-21/h4-7,12-17H,3,8-11,18H2,1-2H3,(H,33,35)(H,34,38).
What are the key properties of N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide?
N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide has a molecular weight of 521.59 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1H-indazol-6-yl)-4-methylbenzamide is sourced from PubChem (CID 155542710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).