N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide

C29H30F3N7O3 — CID 16746138

IUPACN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccc5n[nH]nc5c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N7O3/c1-3-38-8-10-39(11-9-38)17-19-4-6-21(16-24(19)29(30,31)32)33-28(41)20-12-22(15-23(13-20)42-2)34-27(40)18-5-7-25-26(14-18)36-37-35-25/h4-7,12-16H,3,8-11,17H2,1-2H3,(H,33,41)(H,34,40)(H,35,36,37)
InChIKeyRWKJZASPDLFIBT-UHFFFAOYSA-N
MW581.60 g/mol
LogP4.63
Rot. Bonds8

About N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide (PubChem CID 16746138) has the molecular formula C29H30F3N7O3 and a molecular weight of 581.60 g/mol. Its IUPAC name is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide
PubChem CID16746138
Molecular FormulaC29H30F3N7O3
Molecular Weight581.60 g/mol
Exact Mass581.24
IUPAC NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccc5n[nH]nc5c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H30F3N7O3/c1-3-38-8-10-39(11-9-38)17-19-4-6-21(16-24(19)29(30,31)32)33-28(41)20-12-22(15-23(13-20)42-2)34-27(40)18-5-7-25-26(14-18)36-37-35-25/h4-7,12-16H,3,8-11,17H2,1-2H3,(H,33,41)(H,34,40)(H,35,36,37)
InChIKeyRWKJZASPDLFIBT-UHFFFAOYSA-N
XLogP4.63
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide (CID 16746138) is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccc5n[nH]nc5c4)cc(OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is RWKJZASPDLFIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O3/c1-3-38-8-10-39(11-9-38)17-19-4-6-21(16-24(19)29(30,31)32)33-28(41)20-12-22(15-23(13-20)42-2)34-27(40)18-5-7-25-26(14-18)36-37-35-25/h4-7,12-16H,3,8-11,17H2,1-2H3,(H,33,41)(H,34,40)(H,35,36,37).
What are the key properties of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide?
N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 16746138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).