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

C25H24ClF3N6O3 — CID 172629308

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
SMILESCCc1c(N2CCNCC2)c(=O)c2nc3cc(C)oc3nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C25H24ClF3N6O3/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)
InChIKeyPNCQTKAIVSCNQS-UHFFFAOYSA-N
MW548.95 g/mol
LogP4.13
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

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 (PubChem CID 172629308) has the molecular formula C25H24ClF3N6O3 and a molecular weight of 548.95 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.

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
PubChem CID172629308
Molecular FormulaC25H24ClF3N6O3
Molecular Weight548.95 g/mol
Exact Mass548.16
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
SMILESCCc1c(N2CCNCC2)c(=O)c2nc3cc(C)oc3nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C25H24ClF3N6O3/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)
InChIKeyPNCQTKAIVSCNQS-UHFFFAOYSA-N
XLogP4.13
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.95
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 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?
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 (CID 172629308) 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.
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?
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 is CCc1c(N2CCNCC2)c(=O)c2nc3cc(C)oc3nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
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?
The InChIKey is PNCQTKAIVSCNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3/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).
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?
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 has a molecular weight of 548.95 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 172629308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).