methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

C24H29F3N2O4 — CID 16764002

IUPACmethyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)C1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C24H29F3N2O4/c1-14-18(20(31)33-5)23(24(25,26)27,21(32)29(14)17-8-6-7-9-17)28-19(30)15-10-12-16(13-11-15)22(2,3)4/h10-13,17H,6-9H2,1-5H3,(H,28,30)
InChIKeyZZFGUWZGUHDAKX-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.25
Rot. Bonds4

About methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 16764002) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID16764002
Molecular FormulaC24H29F3N2O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Namemethyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)C1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C24H29F3N2O4/c1-14-18(20(31)33-5)23(24(25,26)27,21(32)29(14)17-8-6-7-9-17)28-19(30)15-10-12-16(13-11-15)22(2,3)4/h10-13,17H,6-9H2,1-5H3,(H,28,30)
InChIKeyZZFGUWZGUHDAKX-UHFFFAOYSA-N
XLogP4.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 16764002) is methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCC2)C(=O)C1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F.
What is the InChIKey of methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is ZZFGUWZGUHDAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O4/c1-14-18(20(31)33-5)23(24(25,26)27,21(32)29(14)17-8-6-7-9-17)28-19(30)15-10-12-16(13-11-15)22(2,3)4/h10-13,17H,6-9H2,1-5H3,(H,28,30).
What are the key properties of methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-tert-butylbenzoyl)amino]-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 16764002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).