N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride

C25H25Cl2F3N6O3 — CID 172629739

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride
SMILESCCC1=C(C(=O)C2=NC3=C(N=C2N1CC(=O)NC4=C(C=C(C=C4)C(F)(F)F)Cl)OC(=C3)C)N5CCNCC5.Cl
InChIInChI=1S/C25H24ClF3N6O3.ClH/c1-3-18-21(34-8-6-30-7-9-34)22(37)20-23(33-24-17(32-20)10-13(2)38-24)35(18)12-19(36)31-16-5-4-14(11-15(16)26)25(27,28)29;/h4-5,10-11,30H,3,6-9,12H2,1-2H3,(H,31,36);1H
InChIKeyXRCLOQCBHJUQJA-UHFFFAOYSA-N
MW585.40 g/mol
LogP—
Rot. Bonds5

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride (PubChem CID 172629739) has the molecular formula C25H25Cl2F3N6O3 and a molecular weight of 585.40 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride
PubChem CID172629739
Molecular FormulaC25H25Cl2F3N6O3
Molecular Weight585.40 g/mol
Exact Mass584.13
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride
SMILESCCC1=C(C(=O)C2=NC3=C(N=C2N1CC(=O)NC4=C(C=C(C=C4)C(F)(F)F)Cl)OC(=C3)C)N5CCNCC5.Cl
InChIInChI=1S/C25H24ClF3N6O3.ClH/c1-3-18-21(34-8-6-30-7-9-34)22(37)20-23(33-24-17(32-20)10-13(2)38-24)35(18)12-19(36)31-16-5-4-14(11-15(16)26)25(27,28)29;/h4-5,10-11,30H,3,6-9,12H2,1-2H3,(H,31,36);1H
InChIKeyXRCLOQCBHJUQJA-UHFFFAOYSA-N
XLogP—
TPSA104.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity946

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride (CID 172629739) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride is CCC1=C(C(=O)C2=NC3=C(N=C2N1CC(=O)NC4=C(C=C(C=C4)C(F)(F)F)Cl)OC(=C3)C)N5CCNCC5.Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride?
The InChIKey is XRCLOQCBHJUQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3.ClH/c1-3-18-21(34-8-6-30-7-9-34)22(37)20-23(33-24-17(32-20)10-13(2)38-24)35(18)12-19(36)31-16-5-4-14(11-15(16)26)25(27,28)29;/h4-5,10-11,30H,3,6-9,12H2,1-2H3,(H,31,36);1H.
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride has a molecular weight of 585.40 g/mol, XLogP of not available, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(12-ethyl-5-methyl-10-oxo-11-piperazin-1-yl-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-13-yl)acetamide;hydrochloride is sourced from PubChem (CID 172629739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).