(3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide

C26H21F3N8O3 — CID 164513465

IUPAC(3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide
SMILESO=C(NCc1ccccc1)N[C@]1(C(=O)Nc2nn[nH]n2)CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C26H21F3N8O3/c27-26(28,29)18-10-6-9-17(13-18)21(38)37-15-25(19-11-4-5-12-20(19)37,22(39)31-23-33-35-36-34-23)32-24(40)30-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H2,30,32,40)(H2,31,33,34,35,36,39)/t25-/m1/s1
InChIKeyLUBDTPMWWQIBGT-RUZDIDTESA-N
MW550.50 g/mol
LogP3.21
Rot. Bonds6

About (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide

(3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide (PubChem CID 164513465) has the molecular formula C26H21F3N8O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide
PubChem CID164513465
Molecular FormulaC26H21F3N8O3
Molecular Weight550.50 g/mol
Exact Mass550.17
IUPAC Name(3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide
SMILESO=C(NCc1ccccc1)N[C@]1(C(=O)Nc2nn[nH]n2)CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C26H21F3N8O3/c27-26(28,29)18-10-6-9-17(13-18)21(38)37-15-25(19-11-4-5-12-20(19)37,22(39)31-23-33-35-36-34-23)32-24(40)30-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H2,30,32,40)(H2,31,33,34,35,36,39)/t25-/m1/s1
InChIKeyLUBDTPMWWQIBGT-RUZDIDTESA-N
XLogP3.21
TPSA145.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide?
The IUPAC name of (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide (CID 164513465) is (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide.
What is the SMILES notation for (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide?
The canonical SMILES for (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide is O=C(NCc1ccccc1)N[C@]1(C(=O)Nc2nn[nH]n2)CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide?
The InChIKey is LUBDTPMWWQIBGT-RUZDIDTESA-N. The full InChI is InChI=1S/C26H21F3N8O3/c27-26(28,29)18-10-6-9-17(13-18)21(38)37-15-25(19-11-4-5-12-20(19)37,22(39)31-23-33-35-36-34-23)32-24(40)30-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H2,30,32,40)(H2,31,33,34,35,36,39)/t25-/m1/s1.
What are the key properties of (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide?
(3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide has a molecular weight of 550.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzylcarbamoylamino)-N-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2H-indole-3-carboxamide is sourced from PubChem (CID 164513465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).