(5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide

C16H18F5N3O — CID 135184829

IUPAC(5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide
SMILESO=C(NCC(F)F)c1cn2c3c1[C@H](CC(F)(F)F)CC=C3CNCC2
InChIInChI=1S/C16H18F5N3O/c17-12(18)7-23-15(25)11-8-24-4-3-22-6-10-2-1-9(5-16(19,20)21)13(11)14(10)24/h2,8-9,12,22H,1,3-7H2,(H,23,25)/t9-/m0/s1
InChIKeyXUGYJXALTLHDNI-VIFPVBQESA-N
MW363.33 g/mol
LogP2.91
Rot. Bonds4

About (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide

(5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide (PubChem CID 135184829) has the molecular formula C16H18F5N3O and a molecular weight of 363.33 g/mol. Its IUPAC name is (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide
PubChem CID135184829
Molecular FormulaC16H18F5N3O
Molecular Weight363.33 g/mol
Exact Mass363.14
IUPAC Name(5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide
SMILESO=C(NCC(F)F)c1cn2c3c1[C@H](CC(F)(F)F)CC=C3CNCC2
InChIInChI=1S/C16H18F5N3O/c17-12(18)7-23-15(25)11-8-24-4-3-22-6-10-2-1-9(5-16(19,20)21)13(11)14(10)24/h2,8-9,12,22H,1,3-7H2,(H,23,25)/t9-/m0/s1
InChIKeyXUGYJXALTLHDNI-VIFPVBQESA-N
XLogP2.91
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide?
The IUPAC name of (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide (CID 135184829) is (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide.
What is the SMILES notation for (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide?
The canonical SMILES for (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide is O=C(NCC(F)F)c1cn2c3c1[C@H](CC(F)(F)F)CC=C3CNCC2.
What is the InChIKey of (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide?
The InChIKey is XUGYJXALTLHDNI-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18F5N3O/c17-12(18)7-23-15(25)11-8-24-4-3-22-6-10-2-1-9(5-16(19,20)21)13(11)14(10)24/h2,8-9,12,22H,1,3-7H2,(H,23,25)/t9-/m0/s1.
What are the key properties of (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide?
(5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide has a molecular weight of 363.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(2,2-difluoroethyl)-5-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),7-triene-3-carboxamide is sourced from PubChem (CID 135184829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).