1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

C30H36F3N5O2 — CID 45270319

IUPAC1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C30H36F3N5O2/c31-30(32,33)25-6-8-27(9-7-25)38-15-10-23(21-38)20-36-13-11-26(12-14-36)34-29(39)35-28(24-4-2-1-3-5-24)22-37-16-18-40-19-17-37/h1-10,15,21,26,28H,11-14,16-20,22H2,(H2,34,35,39)
InChIKeyLXXCGDJSCVIHPJ-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.83
Rot. Bonds8

About 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (PubChem CID 45270319) has the molecular formula C30H36F3N5O2 and a molecular weight of 555.65 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
PubChem CID45270319
Molecular FormulaC30H36F3N5O2
Molecular Weight555.65 g/mol
Exact Mass555.28
IUPAC Name1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C30H36F3N5O2/c31-30(32,33)25-6-8-27(9-7-25)38-15-10-23(21-38)20-36-13-11-26(12-14-36)34-29(39)35-28(24-4-2-1-3-5-24)22-37-16-18-40-19-17-37/h1-10,15,21,26,28H,11-14,16-20,22H2,(H2,34,35,39)
InChIKeyLXXCGDJSCVIHPJ-UHFFFAOYSA-N
XLogP4.83
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (CID 45270319) is 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(CN1CCOCC1)c1ccccc1.
What is the InChIKey of 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The InChIKey is LXXCGDJSCVIHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O2/c31-30(32,33)25-6-8-27(9-7-25)38-15-10-23(21-38)20-36-13-11-26(12-14-36)34-29(39)35-28(24-4-2-1-3-5-24)22-37-16-18-40-19-17-37/h1-10,15,21,26,28H,11-14,16-20,22H2,(H2,34,35,39).
What are the key properties of 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea has a molecular weight of 555.65 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-1-phenylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 45270319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).