ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C20H21F6N3O4S — CID 44611510

IUPACethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N3O4S/c1-3-33-18(30)11-29-17-6-4-5-16(15(17)10-27-29)28(2)34(31,32)14-8-12(19(21,22)23)7-13(9-14)20(24,25)26/h7-10,16H,3-6,11H2,1-2H3/t16-/m1/s1
InChIKeyFAQKHAXKFBBJMS-MRXNPFEDSA-N
MW513.46 g/mol
LogP4.18
Rot. Bonds6

About ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 44611510) has the molecular formula C20H21F6N3O4S and a molecular weight of 513.46 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID44611510
Molecular FormulaC20H21F6N3O4S
Molecular Weight513.46 g/mol
Exact Mass513.12
IUPAC Nameethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F6N3O4S/c1-3-33-18(30)11-29-17-6-4-5-16(15(17)10-27-29)28(2)34(31,32)14-8-12(19(21,22)23)7-13(9-14)20(24,25)26/h7-10,16H,3-6,11H2,1-2H3/t16-/m1/s1
InChIKeyFAQKHAXKFBBJMS-MRXNPFEDSA-N
XLogP4.18
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 44611510) is ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is FAQKHAXKFBBJMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21F6N3O4S/c1-3-33-18(30)11-29-17-6-4-5-16(15(17)10-27-29)28(2)34(31,32)14-8-12(19(21,22)23)7-13(9-14)20(24,25)26/h7-10,16H,3-6,11H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 513.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 44611510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).