propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C22H26F3N3O4 — CID 55864298

IUPACpropan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(N3CCOCC3)cc2C(F)(F)F)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H26F3N3O4/c1-12(2)32-21(30)18-13(3)19(26-14(18)4)20(29)27-17-6-5-15(11-16(17)22(23,24)25)28-7-9-31-10-8-28/h5-6,11-12,26H,7-10H2,1-4H3,(H,27,29)
InChIKeyKOCFMOZXXZHUCS-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.30
Rot. Bonds5

About propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55864298) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55864298
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(N3CCOCC3)cc2C(F)(F)F)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C22H26F3N3O4/c1-12(2)32-21(30)18-13(3)19(26-14(18)4)20(29)27-17-6-5-15(11-16(17)22(23,24)25)28-7-9-31-10-8-28/h5-6,11-12,26H,7-10H2,1-4H3,(H,27,29)
InChIKeyKOCFMOZXXZHUCS-UHFFFAOYSA-N
XLogP4.30
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 78791899
ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55515442
propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26787033
1-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 55744650
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]propanamide
CID 51959604
N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 71883058
propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26720466
4-(5-methylthiophen-2-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-4-oxobutanamide
CID 55795204
propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46533201
propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71847851
propan-2-yl 5-[(5-acetamido-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 36554284
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 55864298) is propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)Nc2ccc(N3CCOCC3)cc2C(F)(F)F)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is KOCFMOZXXZHUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-12(2)32-21(30)18-13(3)19(26-14(18)4)20(29)27-17-6-5-15(11-16(17)22(23,24)25)28-7-9-31-10-8-28/h5-6,11-12,26H,7-10H2,1-4H3,(H,27,29).
What are the key properties of propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 453.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55864298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).