2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid

C25H28ClF3N4O6 — CID 118482736

IUPAC2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)c1cc(C(F)(F)F)cn1C(=O)O
InChIInChI=1S/C25H28ClF3N4O6/c1-24(2,3)39-22(36)31-11-14-6-7-17(26)9-15(14)12-30-20(34)18-5-4-8-32(18)21(35)19-10-16(25(27,28)29)13-33(19)23(37)38/h6-7,9-10,13,18H,4-5,8,11-12H2,1-3H3,(H,30,34)(H,31,36)(H,37,38)
InChIKeyZDTQFPLSQAXYEV-UHFFFAOYSA-N
MW572.97 g/mol
LogP4.63
Rot. Bonds6

About 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid

2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid (PubChem CID 118482736) has the molecular formula C25H28ClF3N4O6 and a molecular weight of 572.97 g/mol. Its IUPAC name is 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid
PubChem CID118482736
Molecular FormulaC25H28ClF3N4O6
Molecular Weight572.97 g/mol
Exact Mass572.16
IUPAC Name2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)c1cc(C(F)(F)F)cn1C(=O)O
InChIInChI=1S/C25H28ClF3N4O6/c1-24(2,3)39-22(36)31-11-14-6-7-17(26)9-15(14)12-30-20(34)18-5-4-8-32(18)21(35)19-10-16(25(27,28)29)13-33(19)23(37)38/h6-7,9-10,13,18H,4-5,8,11-12H2,1-3H3,(H,30,34)(H,31,36)(H,37,38)
InChIKeyZDTQFPLSQAXYEV-UHFFFAOYSA-N
XLogP4.63
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.97
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid?
The IUPAC name of 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid (CID 118482736) is 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid?
The canonical SMILES for 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid is CC(C)(C)OC(=O)NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)c1cc(C(F)(F)F)cn1C(=O)O.
What is the InChIKey of 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid?
The InChIKey is ZDTQFPLSQAXYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O6/c1-24(2,3)39-22(36)31-11-14-6-7-17(26)9-15(14)12-30-20(34)18-5-4-8-32(18)21(35)19-10-16(25(27,28)29)13-33(19)23(37)38/h6-7,9-10,13,18H,4-5,8,11-12H2,1-3H3,(H,30,34)(H,31,36)(H,37,38).
What are the key properties of 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid?
2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid has a molecular weight of 572.97 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid is sourced from PubChem (CID 118482736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).