(9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide

C13H16F3N5O — CID 135370659

IUPAC(9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2
InChIInChI=1S/C13H16F3N5O/c1-6-9-10(19-8-3-4-21(9)5-8)20-11(17-6)12(22)18-7(2)13(14,15)16/h7-8H,3-5H2,1-2H3,(H,18,22)(H,17,19,20)/t7-,8+/m1/s1
InChIKeyDVBCCLURQCGOEC-SFYZADRCSA-N
MW315.30 g/mol
LogP1.47
Rot. Bonds2

About (9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide

(9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide (PubChem CID 135370659) has the molecular formula C13H16F3N5O and a molecular weight of 315.30 g/mol. Its IUPAC name is (9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
PubChem CID135370659
Molecular FormulaC13H16F3N5O
Molecular Weight315.30 g/mol
Exact Mass315.13
IUPAC Name(9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2
InChIInChI=1S/C13H16F3N5O/c1-6-9-10(19-8-3-4-21(9)5-8)20-11(17-6)12(22)18-7(2)13(14,15)16/h7-8H,3-5H2,1-2H3,(H,18,22)(H,17,19,20)/t7-,8+/m1/s1
InChIKeyDVBCCLURQCGOEC-SFYZADRCSA-N
XLogP1.47
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-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-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide?
The IUPAC name of (9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide (CID 135370659) is (9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide.
What is the SMILES notation for (9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide?
The canonical SMILES for (9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide is Cc1nc(C(=O)N[C@H](C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2.
What is the InChIKey of (9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide?
The InChIKey is DVBCCLURQCGOEC-SFYZADRCSA-N. The full InChI is InChI=1S/C13H16F3N5O/c1-6-9-10(19-8-3-4-21(9)5-8)20-11(17-6)12(22)18-7(2)13(14,15)16/h7-8H,3-5H2,1-2H3,(H,18,22)(H,17,19,20)/t7-,8+/m1/s1.
What are the key properties of (9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide?
(9S)-3-methyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide has a molecular weight of 315.30 g/mol, XLogP of 1.47, 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-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxamide is sourced from PubChem (CID 135370659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).