N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

C22H19F3N6O3S — CID 176628871

IUPACN-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccs3)n2)Cn2cc(C(O)C(F)(F)F)c3cccc1c32
InChIInChI=1S/C22H19F3N6O3S/c1-30-15-6-2-5-12-13(18(32)22(23,24)25)9-31(17(12)15)10-14(21(30)34)26-20(33)19-27-16(28-29-19)8-11-4-3-7-35-11/h2-7,9,14,18,32H,8,10H2,1H3,(H,26,33)(H,27,28,29)/t14-,18?/m0/s1
InChIKeyPZDWVXSGIWCEKE-PIVQAISJSA-N
MW504.49 g/mol
LogP2.78
Rot. Bonds5

About N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide

N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 176628871) has the molecular formula C22H19F3N6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID176628871
Molecular FormulaC22H19F3N6O3S
Molecular Weight504.49 g/mol
Exact Mass504.12
IUPAC NameN-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccs3)n2)Cn2cc(C(O)C(F)(F)F)c3cccc1c32
InChIInChI=1S/C22H19F3N6O3S/c1-30-15-6-2-5-12-13(18(32)22(23,24)25)9-31(17(12)15)10-14(21(30)34)26-20(33)19-27-16(28-29-19)8-11-4-3-7-35-11/h2-7,9,14,18,32H,8,10H2,1H3,(H,26,33)(H,27,28,29)/t14-,18?/m0/s1
InChIKeyPZDWVXSGIWCEKE-PIVQAISJSA-N
XLogP2.78
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide (CID 176628871) is N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccs3)n2)Cn2cc(C(O)C(F)(F)F)c3cccc1c32.
What is the InChIKey of N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is PZDWVXSGIWCEKE-PIVQAISJSA-N. The full InChI is InChI=1S/C22H19F3N6O3S/c1-30-15-6-2-5-12-13(18(32)22(23,24)25)9-31(17(12)15)10-14(21(30)34)26-20(33)19-27-16(28-29-19)8-11-4-3-7-35-11/h2-7,9,14,18,32H,8,10H2,1H3,(H,26,33)(H,27,28,29)/t14-,18?/m0/s1.
What are the key properties of N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide?
N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 504.49 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11S)-9-methyl-10-oxo-3-(2,2,2-trifluoro-1-hydroxyethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-11-yl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 176628871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).