1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid

C21H18F3N3O4 — CID 71459228

IUPAC1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccccc1Cn1cccc1C(=O)O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)31-17-9-7-16(8-10-17)26-20(30)25-12-14-4-1-2-5-15(14)13-27-11-3-6-18(27)19(28)29/h1-11H,12-13H2,(H,28,29)(H2,25,26,30)
InChIKeyZKZSAHPJTPQXFM-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.45
Rot. Bonds7

About 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid

1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid (PubChem CID 71459228) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
PubChem CID71459228
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccccc1Cn1cccc1C(=O)O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)31-17-9-7-16(8-10-17)26-20(30)25-12-14-4-1-2-5-15(14)13-27-11-3-6-18(27)19(28)29/h1-11H,12-13H2,(H,28,29)(H2,25,26,30)
InChIKeyZKZSAHPJTPQXFM-UHFFFAOYSA-N
XLogP4.45
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[(Cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71452039
Ethyl 1-[[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457368
1-[[4-[[[4-(Trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71457371
1-[[3-[[[4-(Trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71462737
(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71534760
(2S)-1-[5-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71534761
(2S)-1-[5-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71535057
4-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrole-2-carboxylic acid
CID 67042509
Ethyl 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453846
Ethyl 1-[[3-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453847
3-[[5-[[(4-Tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]propanoic acid
CID 23549728
1-Butyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyrrole-2-carboxylic acid
CID 59363500

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid (CID 71459228) is 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid is O=C(NCc1ccccc1Cn1cccc1C(=O)O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is ZKZSAHPJTPQXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c22-21(23,24)31-17-9-7-16(8-10-17)26-20(30)25-12-14-4-1-2-5-15(14)13-27-11-3-6-18(27)19(28)29/h1-11H,12-13H2,(H,28,29)(H2,25,26,30).
What are the key properties of 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 433.39 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenyl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 71459228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).