(4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide

C29H42ClF3N4O3 — CID 70798053

IUPAC(4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
SMILESCC1CCC(N(CCCN(C)C(=O)C2CN(C(=O)NCC(F)(F)F)C[C@H]2c2ccc(Cl)cc2)C(=O)C(C)C)CC1
InChIInChI=1S/C29H42ClF3N4O3/c1-19(2)26(38)37(23-12-6-20(3)7-13-23)15-5-14-35(4)27(39)25-17-36(28(40)34-18-29(31,32)33)16-24(25)21-8-10-22(30)11-9-21/h8-11,19-20,23-25H,5-7,12-18H2,1-4H3,(H,34,40)/t20?,23?,24-,25?/m0/s1
InChIKeyBLCHGUYMCGEBFP-FDSAITHPSA-N
MW587.13 g/mol
LogP5.54
Rot. Bonds9

About (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide

(4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 70798053) has the molecular formula C29H42ClF3N4O3 and a molecular weight of 587.13 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
PubChem CID70798053
Molecular FormulaC29H42ClF3N4O3
Molecular Weight587.13 g/mol
Exact Mass586.29
IUPAC Name(4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
SMILESCC1CCC(N(CCCN(C)C(=O)C2CN(C(=O)NCC(F)(F)F)C[C@H]2c2ccc(Cl)cc2)C(=O)C(C)C)CC1
InChIInChI=1S/C29H42ClF3N4O3/c1-19(2)26(38)37(23-12-6-20(3)7-13-23)15-5-14-35(4)27(39)25-17-36(28(40)34-18-29(31,32)33)16-24(25)21-8-10-22(30)11-9-21/h8-11,19-20,23-25H,5-7,12-18H2,1-4H3,(H,34,40)/t20?,23?,24-,25?/m0/s1
InChIKeyBLCHGUYMCGEBFP-FDSAITHPSA-N
XLogP5.54
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.13
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide (CID 70798053) is (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide is CC1CCC(N(CCCN(C)C(=O)C2CN(C(=O)NCC(F)(F)F)C[C@H]2c2ccc(Cl)cc2)C(=O)C(C)C)CC1.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is BLCHGUYMCGEBFP-FDSAITHPSA-N. The full InChI is InChI=1S/C29H42ClF3N4O3/c1-19(2)26(38)37(23-12-6-20(3)7-13-23)15-5-14-35(4)27(39)25-17-36(28(40)34-18-29(31,32)33)16-24(25)21-8-10-22(30)11-9-21/h8-11,19-20,23-25H,5-7,12-18H2,1-4H3,(H,34,40)/t20?,23?,24-,25?/m0/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide?
(4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 587.13 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 70798053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).