4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide

C32H30F3N5O4S2 — CID 166146004

About 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide

4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide (PubChem CID 166146004) has the molecular formula C32H30F3N5O4S2 and a molecular weight of 669.75 g/mol. Its IUPAC name is 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide
• PubChem CID: 166146004
• Molecular Formula: C32H30F3N5O4S2
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.17
• IUPAC Name: 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)C1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5csc(C(N)=O)c5)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)C[C@@H]1C
• InChI: InChI=1S/C32H30F3N5O4S2/c1-4-23(41)25-16(2)11-39(12-17(25)3)30-21-10-22(32(33,34)35)26(18-9-24(29(36)42)45-14-18)28-27(21)40(31(43)38-30)13-20(15-46-28)44-19-5-7-37-8-6-19/h4-10,14,16-17,20,25H,1,11-13,15H2,2-3H3,(H2,36,42)/t16-,17+,20?,25?
• InChIKey: UEDLIYCJBXTJCK-HGLQOVHUSA-N
• XLogP: 5.65
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide?

The IUPAC name of 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide (CID 166146004) is 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide?

The canonical SMILES for 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide is C=CC(=O)C1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5csc(C(N)=O)c5)c(C(F)(F)F)cc24)SCC(Oc2ccncc2)C3)C[C@@H]1C.

What is the InChIKey of 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide?

The InChIKey is UEDLIYCJBXTJCK-HGLQOVHUSA-N. The full InChI is InChI=1S/C32H30F3N5O4S2/c1-4-23(41)25-16(2)11-39(12-17(25)3)30-21-10-22(32(33,34)35)26(18-9-24(29(36)42)45-14-18)28-27(21)40(31(43)38-30)13-20(15-46-28)44-19-5-7-37-8-6-19/h4-10,14,16-17,20,25H,1,11-13,15H2,2-3H3,(H2,36,42)/t16-,17+,20?,25?.

What are the key properties of 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide?

4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide has a molecular weight of 669.75 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperidin-1-yl]-2-oxo-12-pyridin-4-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]thiophene-2-carboxamide is sourced from PubChem (CID 166146004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).