N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide

C18H17ClF3N5O2 — CID 156631720

IUPACN-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide
SMILESN[C@H]1C/C=C\CCC(=O)Nc2cc(NC(=O)C(F)(F)F)ccc2-c2nc1[nH]c2Cl
InChIInChI=1S/C18H17ClF3N5O2/c19-15-14-10-7-6-9(24-17(29)18(20,21)22)8-12(10)25-13(28)5-3-1-2-4-11(23)16(26-14)27-15/h1-2,6-8,11H,3-5,23H2,(H,24,29)(H,25,28)(H,26,27)/b2-1-/t11-/m0/s1
InChIKeyIVQRVSFBGCWHFQ-BVBSBALXSA-N
MW427.81 g/mol
LogP3.91
Rot. Bonds1

About N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide

N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 156631720) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide
PubChem CID156631720
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC NameN-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide
SMILESN[C@H]1C/C=C\CCC(=O)Nc2cc(NC(=O)C(F)(F)F)ccc2-c2nc1[nH]c2Cl
InChIInChI=1S/C18H17ClF3N5O2/c19-15-14-10-7-6-9(24-17(29)18(20,21)22)8-12(10)25-13(28)5-3-1-2-4-11(23)16(26-14)27-15/h1-2,6-8,11H,3-5,23H2,(H,24,29)(H,25,28)(H,26,27)/b2-1-/t11-/m0/s1
InChIKeyIVQRVSFBGCWHFQ-BVBSBALXSA-N
XLogP3.91
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide (CID 156631720) is N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide is N[C@H]1C/C=C\CCC(=O)Nc2cc(NC(=O)C(F)(F)F)ccc2-c2nc1[nH]c2Cl.
What is the InChIKey of N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IVQRVSFBGCWHFQ-BVBSBALXSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c19-15-14-10-7-6-9(24-17(29)18(20,21)22)8-12(10)25-13(28)5-3-1-2-4-11(23)16(26-14)27-15/h1-2,6-8,11H,3-5,23H2,(H,24,29)(H,25,28)(H,26,27)/b2-1-/t11-/m0/s1.
What are the key properties of N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide?
N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 427.81 g/mol, XLogP of 3.91, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(12Z,15S)-15-amino-18-chloro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 156631720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).