(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

C38H50F3N3O2 — CID 164628220

IUPAC(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(C(F)(F)F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H50F3N3O2/c1-22(2)25-14-17-37(32(45)46)19-18-35(6)26(30(25)37)12-13-29-34(5)20-27-31(33(3,4)28(34)15-16-36(29,35)7)44(43-42-27)21-23-8-10-24(11-9-23)38(39,40)41/h8-11,25-26,28-30H,1,12-21H2,2-7H3,(H,45,46)/t25-,26+,28-,29+,30+,34-,35+,36+,37-/m0/s1
InChIKeyYGPQTZIMJWQCPS-UZPZGRELSA-N
MW637.83 g/mol
LogP9.10
Rot. Bonds4

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (PubChem CID 164628220) has the molecular formula C38H50F3N3O2 and a molecular weight of 637.83 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
PubChem CID164628220
Molecular FormulaC38H50F3N3O2
Molecular Weight637.83 g/mol
Exact Mass637.39
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(C(F)(F)F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H50F3N3O2/c1-22(2)25-14-17-37(32(45)46)19-18-35(6)26(30(25)37)12-13-29-34(5)20-27-31(33(3,4)28(34)15-16-36(29,35)7)44(43-42-27)21-23-8-10-24(11-9-23)38(39,40)41/h8-11,25-26,28-30H,1,12-21H2,2-7H3,(H,45,46)/t25-,26+,28-,29+,30+,34-,35+,36+,37-/m0/s1
InChIKeyYGPQTZIMJWQCPS-UZPZGRELSA-N
XLogP9.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (CID 164628220) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(C(F)(F)F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The InChIKey is YGPQTZIMJWQCPS-UZPZGRELSA-N. The full InChI is InChI=1S/C38H50F3N3O2/c1-22(2)25-14-17-37(32(45)46)19-18-35(6)26(30(25)37)12-13-29-34(5)20-27-31(33(3,4)28(34)15-16-36(29,35)7)44(43-42-27)21-23-8-10-24(11-9-23)38(39,40)41/h8-11,25-26,28-30H,1,12-21H2,2-7H3,(H,45,46)/t25-,26+,28-,29+,30+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid has a molecular weight of 637.83 g/mol, XLogP of 9.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is sourced from PubChem (CID 164628220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).