(4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine

C20H19F3N6O — CID 67016164

IUPAC(4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine
SMILESCCOC1=N[C@](N)(c2cccc(C(F)(F)F)c2)N=C(Nc2ccc3cc[nH]c3c2)N1
InChIInChI=1S/C20H19F3N6O/c1-2-30-18-27-17(26-15-7-6-12-8-9-25-16(12)11-15)28-20(24,29-18)14-5-3-4-13(10-14)19(21,22)23/h3-11,25H,2,24H2,1H3,(H2,26,27,28,29)/t20-/m0/s1
InChIKeyWGZFLYZHOVLMQT-FQEVSTJZSA-N
MW416.41 g/mol
LogP3.72
Rot. Bonds3

About (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine

(4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine (PubChem CID 67016164) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name(4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine
PubChem CID67016164
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name(4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine
SMILESCCOC1=N[C@](N)(c2cccc(C(F)(F)F)c2)N=C(Nc2ccc3cc[nH]c3c2)N1
InChIInChI=1S/C20H19F3N6O/c1-2-30-18-27-17(26-15-7-6-12-8-9-25-16(12)11-15)28-20(24,29-18)14-5-3-4-13(10-14)19(21,22)23/h3-11,25H,2,24H2,1H3,(H2,26,27,28,29)/t20-/m0/s1
InChIKeyWGZFLYZHOVLMQT-FQEVSTJZSA-N
XLogP3.72
TPSA99.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine?
The IUPAC name of (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine (CID 67016164) is (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine?
The canonical SMILES for (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine is CCOC1=N[C@](N)(c2cccc(C(F)(F)F)c2)N=C(Nc2ccc3cc[nH]c3c2)N1.
What is the InChIKey of (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine?
The InChIKey is WGZFLYZHOVLMQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-2-30-18-27-17(26-15-7-6-12-8-9-25-16(12)11-15)28-20(24,29-18)14-5-3-4-13(10-14)19(21,22)23/h3-11,25H,2,24H2,1H3,(H2,26,27,28,29)/t20-/m0/s1.
What are the key properties of (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine?
(4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine has a molecular weight of 416.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-ethoxy-2-N-(1H-indol-6-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67016164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).