4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one

C24H20ClF3N2O3 — CID 73297073

IUPAC4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)N2CCOC(=O)C2)n(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C24H20ClF3N2O3/c1-15-20(17-7-9-18(25)10-8-17)21(23(32)29-11-12-33-19(31)14-29)30(22(15)24(26,27)28)13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyBOEHWCBLCRVXHC-UHFFFAOYSA-N
MW476.88 g/mol
LogP5.18
Rot. Bonds4

About 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one

4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one (PubChem CID 73297073) has the molecular formula C24H20ClF3N2O3 and a molecular weight of 476.88 g/mol. Its IUPAC name is 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one.

Molecular Properties

Compound Name4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one
PubChem CID73297073
Molecular FormulaC24H20ClF3N2O3
Molecular Weight476.88 g/mol
Exact Mass476.11
IUPAC Name4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)N2CCOC(=O)C2)n(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C24H20ClF3N2O3/c1-15-20(17-7-9-18(25)10-8-17)21(23(32)29-11-12-33-19(31)14-29)30(22(15)24(26,27)28)13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyBOEHWCBLCRVXHC-UHFFFAOYSA-N
XLogP5.18
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.88
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one?
The IUPAC name of 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one (CID 73297073) is 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one.
What is the SMILES notation for 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one?
The canonical SMILES for 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one is Cc1c(-c2ccc(Cl)cc2)c(C(=O)N2CCOC(=O)C2)n(Cc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one?
The InChIKey is BOEHWCBLCRVXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O3/c1-15-20(17-7-9-18(25)10-8-17)21(23(32)29-11-12-33-19(31)14-29)30(22(15)24(26,27)28)13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3.
What are the key properties of 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one?
4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one has a molecular weight of 476.88 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]morpholin-2-one is sourced from PubChem (CID 73297073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).