7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C22H20F3N5O3S — CID 130475437

IUPAC7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3c(C(=O)NC4CCCNC4)sc4nccc2c34)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O3S/c1-33-15-5-4-12(9-13(15)22(23,24)25)30-14-6-8-27-20-16(14)17(29-21(30)32)18(34-20)19(31)28-11-3-2-7-26-10-11/h4-6,8-9,11,26H,2-3,7,10H2,1H3,(H,28,31)(H,29,32)
InChIKeyWLBKZNICVHKNOQ-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.49
Rot. Bonds4

About 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475437) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID130475437
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCOc1ccc(N2C(=O)Nc3c(C(=O)NC4CCCNC4)sc4nccc2c34)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N5O3S/c1-33-15-5-4-12(9-13(15)22(23,24)25)30-14-6-8-27-20-16(14)17(29-21(30)32)18(34-20)19(31)28-11-3-2-7-26-10-11/h4-6,8-9,11,26H,2-3,7,10H2,1H3,(H,28,31)(H,29,32)
InChIKeyWLBKZNICVHKNOQ-UHFFFAOYSA-N
XLogP4.49
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475480
7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220071
7-[4-(dimethylamino)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220090
7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475105
6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219907
7-(3-acetylphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474977
7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475312
6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220346
7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220629
7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475024
7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475147
7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220738

Frequently Asked Questions

What is the IUPAC name of 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475437) is 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COc1ccc(N2C(=O)Nc3c(C(=O)NC4CCCNC4)sc4nccc2c34)cc1C(F)(F)F.
What is the InChIKey of 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is WLBKZNICVHKNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-33-15-5-4-12(9-13(15)22(23,24)25)30-14-6-8-27-20-16(14)17(29-21(30)32)18(34-20)19(31)28-11-3-2-7-26-10-11/h4-6,8-9,11,26H,2-3,7,10H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130475437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).