1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

C25H26F4N4O — CID 11712583

IUPAC1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NCc1cccc(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H26F4N4O/c26-21-3-1-2-18(14-21)15-30-24(34)31-22-9-11-32(12-10-22)16-19-8-13-33(17-19)23-6-4-20(5-7-23)25(27,28)29/h1-8,13-14,17,22H,9-12,15-16H2,(H2,30,31,34)
InChIKeyVTNWSYVFHWRNDS-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.10
Rot. Bonds6

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

1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (PubChem CID 11712583) has the molecular formula C25H26F4N4O and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
PubChem CID11712583
Molecular FormulaC25H26F4N4O
Molecular Weight474.50 g/mol
Exact Mass474.20
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NCc1cccc(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C25H26F4N4O/c26-21-3-1-2-18(14-21)15-30-24(34)31-22-9-11-32(12-10-22)16-19-8-13-33(17-19)23-6-4-20(5-7-23)25(27,28)29/h1-8,13-14,17,22H,9-12,15-16H2,(H2,30,31,34)
InChIKeyVTNWSYVFHWRNDS-UHFFFAOYSA-N
XLogP5.10
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (CID 11712583) is 1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is O=C(NCc1cccc(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The InChIKey is VTNWSYVFHWRNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O/c26-21-3-1-2-18(14-21)15-30-24(34)31-22-9-11-32(12-10-22)16-19-8-13-33(17-19)23-6-4-20(5-7-23)25(27,28)29/h1-8,13-14,17,22H,9-12,15-16H2,(H2,30,31,34).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea has a molecular weight of 474.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 11712583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).