1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C26H29F3N4O2 — CID 71465982

IUPAC1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1c(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIInChI=1S/C26H29F3N4O2/c1-19-23(31-25(34)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)33(19)12-6-11-32-13-15-35-16-14-32/h2-5,7-10,17-18H,6,11-16H2,1H3,(H2,30,31,34)
InChIKeyAHRIGASVDNMIPI-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.85
Rot. Bonds7

About 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71465982) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71465982
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1c(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIInChI=1S/C26H29F3N4O2/c1-19-23(31-25(34)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)33(19)12-6-11-32-13-15-35-16-14-32/h2-5,7-10,17-18H,6,11-16H2,1H3,(H2,30,31,34)
InChIKeyAHRIGASVDNMIPI-UHFFFAOYSA-N
XLogP5.85
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71465982) is 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1c(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.
What is the InChIKey of 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AHRIGASVDNMIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-19-23(31-25(34)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)33(19)12-6-11-32-13-15-35-16-14-32/h2-5,7-10,17-18H,6,11-16H2,1H3,(H2,30,31,34).
What are the key properties of 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 486.54 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71465982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).