4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline

C22H19F9N6 — CID 87891901

IUPAC4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline
SMILESCCC1CN([C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C22H19F9N6/c1-3-15-10-37(17-9-12(20(23,24)25)4-5-16(17)32-15)18(19-33-35-36(2)34-19)11-6-13(21(26,27)28)8-14(7-11)22(29,30)31/h4-9,15,18,32H,3,10H2,1-2H3/t15?,18-/m0/s1
InChIKeyLPLOQQSRCZXYAK-PKHIMPSTSA-N
MW538.42 g/mol
LogP6.07
Rot. Bonds4

About 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline

4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline (PubChem CID 87891901) has the molecular formula C22H19F9N6 and a molecular weight of 538.42 g/mol. Its IUPAC name is 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline.

Molecular Properties

Compound Name4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline
PubChem CID87891901
Molecular FormulaC22H19F9N6
Molecular Weight538.42 g/mol
Exact Mass538.15
IUPAC Name4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline
SMILESCCC1CN([C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C22H19F9N6/c1-3-15-10-37(17-9-12(20(23,24)25)4-5-16(17)32-15)18(19-33-35-36(2)34-19)11-6-13(21(26,27)28)8-14(7-11)22(29,30)31/h4-9,15,18,32H,3,10H2,1-2H3/t15?,18-/m0/s1
InChIKeyLPLOQQSRCZXYAK-PKHIMPSTSA-N
XLogP6.07
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline?
The IUPAC name of 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline (CID 87891901) is 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline.
What is the SMILES notation for 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline?
The canonical SMILES for 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline is CCC1CN([C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline?
The InChIKey is LPLOQQSRCZXYAK-PKHIMPSTSA-N. The full InChI is InChI=1S/C22H19F9N6/c1-3-15-10-37(17-9-12(20(23,24)25)4-5-16(17)32-15)18(19-33-35-36(2)34-19)11-6-13(21(26,27)28)8-14(7-11)22(29,30)31/h4-9,15,18,32H,3,10H2,1-2H3/t15?,18-/m0/s1.
What are the key properties of 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline?
4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline has a molecular weight of 538.42 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline is sourced from PubChem (CID 87891901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).