(9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide

C14H18F3N5O — CID 121351960

IUPAC(9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide
SMILESCc1nc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2
InChIInChI=1S/C14H18F3N5O/c1-7-10-11(20-9-4-3-5-22(10)6-9)21-12(18-7)13(23)19-8(2)14(15,16)17/h8-9H,3-6H2,1-2H3,(H,19,23)(H,18,20,21)/t8?,9-/m0/s1
InChIKeyBVXULJXRNIPWDR-GKAPJAKFSA-N
MW329.33 g/mol
LogP1.86
Rot. Bonds2

About (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide

(9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide (PubChem CID 121351960) has the molecular formula C14H18F3N5O and a molecular weight of 329.33 g/mol. Its IUPAC name is (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide
PubChem CID121351960
Molecular FormulaC14H18F3N5O
Molecular Weight329.33 g/mol
Exact Mass329.15
IUPAC Name(9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide
SMILESCc1nc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2
InChIInChI=1S/C14H18F3N5O/c1-7-10-11(20-9-4-3-5-22(10)6-9)21-12(18-7)13(23)19-8(2)14(15,16)17/h8-9H,3-6H2,1-2H3,(H,19,23)(H,18,20,21)/t8?,9-/m0/s1
InChIKeyBVXULJXRNIPWDR-GKAPJAKFSA-N
XLogP1.86
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide?
The IUPAC name of (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide (CID 121351960) is (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide.
What is the SMILES notation for (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide?
The canonical SMILES for (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide is Cc1nc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2.
What is the InChIKey of (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide?
The InChIKey is BVXULJXRNIPWDR-GKAPJAKFSA-N. The full InChI is InChI=1S/C14H18F3N5O/c1-7-10-11(20-9-4-3-5-22(10)6-9)21-12(18-7)13(23)19-8(2)14(15,16)17/h8-9H,3-6H2,1-2H3,(H,19,23)(H,18,20,21)/t8?,9-/m0/s1.
What are the key properties of (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide?
(9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide has a molecular weight of 329.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-methyl-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxamide is sourced from PubChem (CID 121351960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).