2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

C32H33F3N8O — CID 89133667

IUPAC2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(c4cc(C(F)(F)F)ccc4N)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C32H33F3N8O/c1-19-16-38-31-40-25-12-21(17-37-18-25)2-3-22-14-24(39-30(19)42-31)5-7-27(22)41-29(44)13-20-8-10-43(11-9-20)28-15-23(32(33,34)35)4-6-26(28)36/h4-7,12,14-18,20H,2-3,8-11,13,36H2,1H3,(H,41,44)(H2,38,39,40,42)
InChIKeyOVDVRNACQPQKNQ-UHFFFAOYSA-N
MW602.67 g/mol
LogP6.61
Rot. Bonds4

About 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (PubChem CID 89133667) has the molecular formula C32H33F3N8O and a molecular weight of 602.67 g/mol. Its IUPAC name is 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.

Molecular Properties

Compound Name2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
PubChem CID89133667
Molecular FormulaC32H33F3N8O
Molecular Weight602.67 g/mol
Exact Mass602.27
IUPAC Name2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(c4cc(C(F)(F)F)ccc4N)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C32H33F3N8O/c1-19-16-38-31-40-25-12-21(17-37-18-25)2-3-22-14-24(39-30(19)42-31)5-7-27(22)41-29(44)13-20-8-10-43(11-9-20)28-15-23(32(33,34)35)4-6-26(28)36/h4-7,12,14-18,20H,2-3,8-11,13,36H2,1H3,(H,41,44)(H2,38,39,40,42)
InChIKeyOVDVRNACQPQKNQ-UHFFFAOYSA-N
XLogP6.61
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The IUPAC name of 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (CID 89133667) is 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.
What is the SMILES notation for 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The canonical SMILES for 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is Cc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(c4cc(C(F)(F)F)ccc4N)CC3)c(c1)CCc1cncc(c1)N2.
What is the InChIKey of 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The InChIKey is OVDVRNACQPQKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O/c1-19-16-38-31-40-25-12-21(17-37-18-25)2-3-22-14-24(39-30(19)42-31)5-7-27(22)41-29(44)13-20-8-10-43(11-9-20)28-15-23(32(33,34)35)4-6-26(28)36/h4-7,12,14-18,20H,2-3,8-11,13,36H2,1H3,(H,41,44)(H2,38,39,40,42).
What are the key properties of 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide has a molecular weight of 602.67 g/mol, XLogP of 6.61, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-amino-5-(trifluoromethyl)phenyl]piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is sourced from PubChem (CID 89133667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).