7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C28H31F2N5O3S — CID 155922515

IUPAC7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2c(F)cccc2F)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C)C3)SC3NCCC1C23
InChIInChI=1S/C28H31F2N5O3S/c1-15-13-17(38-24-18(29)6-3-7-19(24)30)8-9-20(15)35-21-10-11-31-27-22(21)23(33-28(35)37)25(39-27)26(36)32-16-5-4-12-34(2)14-16/h3,6-9,13,16,21-22,27,31H,4-5,10-12,14H2,1-2H3,(H,32,36)(H,33,37)/t16-,21?,22?,27?/m1/s1
InChIKeyHZNVUWPSGQBYJR-ZTAHTODWSA-N
MW555.65 g/mol
LogP4.07
Rot. Bonds5

About 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922515) has the molecular formula C28H31F2N5O3S and a molecular weight of 555.65 g/mol. Its IUPAC name is 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID155922515
Molecular FormulaC28H31F2N5O3S
Molecular Weight555.65 g/mol
Exact Mass555.21
IUPAC Name7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCc1cc(Oc2c(F)cccc2F)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C)C3)SC3NCCC1C23
InChIInChI=1S/C28H31F2N5O3S/c1-15-13-17(38-24-18(29)6-3-7-19(24)30)8-9-20(15)35-21-10-11-31-27-22(21)23(33-28(35)37)25(39-27)26(36)32-16-5-4-12-34(2)14-16/h3,6-9,13,16,21-22,27,31H,4-5,10-12,14H2,1-2H3,(H,32,36)(H,33,37)/t16-,21?,22?,27?/m1/s1
InChIKeyHZNVUWPSGQBYJR-ZTAHTODWSA-N
XLogP4.07
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922515) is 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2c(F)cccc2F)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCCN(C)C3)SC3NCCC1C23.
What is the InChIKey of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is HZNVUWPSGQBYJR-ZTAHTODWSA-N. The full InChI is InChI=1S/C28H31F2N5O3S/c1-15-13-17(38-24-18(29)6-3-7-19(24)30)8-9-20(15)35-21-10-11-31-27-22(21)23(33-28(35)37)25(39-27)26(36)32-16-5-4-12-34(2)14-16/h3,6-9,13,16,21-22,27,31H,4-5,10-12,14H2,1-2H3,(H,32,36)(H,33,37)/t16-,21?,22?,27?/m1/s1.
What are the key properties of 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).