9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide

C26H25F3N6O2 — CID 170973631

IUPAC9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide
SMILESCOc1cc2c(cc1C(=O)NCC(F)(F)F)c1ccc3[nH]ncc3c1c1c2nc(C2CCNCC2)n1C
InChIInChI=1S/C26H25F3N6O2/c1-35-23-21-14(3-4-19-18(21)11-32-34-19)15-9-17(25(36)31-12-26(27,28)29)20(37-2)10-16(15)22(23)33-24(35)13-5-7-30-8-6-13/h3-4,9-11,13,30H,5-8,12H2,1-2H3,(H,31,36)(H,32,34)
InChIKeyHSDJQBQXYGUVFK-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.52
Rot. Bonds4

About 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide

9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide (PubChem CID 170973631) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide.

Molecular Properties

Compound Name9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide
PubChem CID170973631
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide
SMILESCOc1cc2c(cc1C(=O)NCC(F)(F)F)c1ccc3[nH]ncc3c1c1c2nc(C2CCNCC2)n1C
InChIInChI=1S/C26H25F3N6O2/c1-35-23-21-14(3-4-19-18(21)11-32-34-19)15-9-17(25(36)31-12-26(27,28)29)20(37-2)10-16(15)22(23)33-24(35)13-5-7-30-8-6-13/h3-4,9-11,13,30H,5-8,12H2,1-2H3,(H,31,36)(H,32,34)
InChIKeyHSDJQBQXYGUVFK-UHFFFAOYSA-N
XLogP4.52
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide?
The IUPAC name of 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide (CID 170973631) is 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide.
What is the SMILES notation for 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide?
The canonical SMILES for 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide is COc1cc2c(cc1C(=O)NCC(F)(F)F)c1ccc3[nH]ncc3c1c1c2nc(C2CCNCC2)n1C.
What is the InChIKey of 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide?
The InChIKey is HSDJQBQXYGUVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-35-23-21-14(3-4-19-18(21)11-32-34-19)15-9-17(25(36)31-12-26(27,28)29)20(37-2)10-16(15)22(23)33-24(35)13-5-7-30-8-6-13/h3-4,9-11,13,30H,5-8,12H2,1-2H3,(H,31,36)(H,32,34).
What are the key properties of 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide?
9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide has a molecular weight of 510.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-methyl-4-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-3,5,17,18-tetrazapentacyclo[11.7.0.02,6.07,12.016,20]icosa-1(13),2(6),4,7,9,11,14,16(20),18-nonaene-10-carboxamide is sourced from PubChem (CID 170973631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).