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

C31H31F3N4O — CID 11706442

IUPAC1-benzhydryl-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(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31F3N4O/c32-31(33,34)26-11-13-28(14-12-26)38-20-15-23(22-38)21-37-18-16-27(17-19-37)35-30(39)36-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-15,20,22,27,29H,16-19,21H2,(H2,35,36,39)
InChIKeyHRZRYVPXWIYFIB-UHFFFAOYSA-N
MW532.61 g/mol
LogP6.55
Rot. Bonds7

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

1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (PubChem CID 11706442) has the molecular formula C31H31F3N4O and a molecular weight of 532.61 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
PubChem CID11706442
Molecular FormulaC31H31F3N4O
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC Name1-benzhydryl-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(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31F3N4O/c32-31(33,34)26-11-13-28(14-12-26)38-20-15-23(22-38)21-37-18-16-27(17-19-37)35-30(39)36-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-15,20,22,27,29H,16-19,21H2,(H2,35,36,39)
InChIKeyHRZRYVPXWIYFIB-UHFFFAOYSA-N
XLogP6.55
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (CID 11706442) is 1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-benzhydryl-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(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The InChIKey is HRZRYVPXWIYFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O/c32-31(33,34)26-11-13-28(14-12-26)38-20-15-23(22-38)21-37-18-16-27(17-19-37)35-30(39)36-29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-15,20,22,27,29H,16-19,21H2,(H2,35,36,39).
What are the key properties of 1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea has a molecular weight of 532.61 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 11706442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).