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

C30H31F3N6O — CID 45267735

IUPAC1-(1-phenyl-2-pyrazin-2-ylethyl)-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(Cc1cnccn1)c1ccccc1
InChIInChI=1S/C30H31F3N6O/c31-30(32,33)24-6-8-27(9-7-24)39-17-10-22(21-39)20-38-15-11-25(12-16-38)36-29(40)37-28(23-4-2-1-3-5-23)18-26-19-34-13-14-35-26/h1-10,13-14,17,19,21,25,28H,11-12,15-16,18,20H2,(H2,36,37,40)
InChIKeySCNLJQQVOVIBKB-UHFFFAOYSA-N
MW548.61 g/mol
LogP5.53
Rot. Bonds8

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

1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (PubChem CID 45267735) has the molecular formula C30H31F3N6O and a molecular weight of 548.61 g/mol. Its IUPAC name is 1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
PubChem CID45267735
Molecular FormulaC30H31F3N6O
Molecular Weight548.61 g/mol
Exact Mass548.25
IUPAC Name1-(1-phenyl-2-pyrazin-2-ylethyl)-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(Cc1cnccn1)c1ccccc1
InChIInChI=1S/C30H31F3N6O/c31-30(32,33)24-6-8-27(9-7-24)39-17-10-22(21-39)20-38-15-11-25(12-16-38)36-29(40)37-28(23-4-2-1-3-5-23)18-26-19-34-13-14-35-26/h1-10,13-14,17,19,21,25,28H,11-12,15-16,18,20H2,(H2,36,37,40)
InChIKeySCNLJQQVOVIBKB-UHFFFAOYSA-N
XLogP5.53
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (CID 45267735) is 1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(1-phenyl-2-pyrazin-2-ylethyl)-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(Cc1cnccn1)c1ccccc1.
What is the InChIKey of 1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The InChIKey is SCNLJQQVOVIBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O/c31-30(32,33)24-6-8-27(9-7-24)39-17-10-22(21-39)20-38-15-11-25(12-16-38)36-29(40)37-28(23-4-2-1-3-5-23)18-26-19-34-13-14-35-26/h1-10,13-14,17,19,21,25,28H,11-12,15-16,18,20H2,(H2,36,37,40).
What are the key properties of 1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea has a molecular weight of 548.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-2-pyrazin-2-ylethyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 45267735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).