1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H21F3N7O+ — CID 123693515

IUPAC1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)=[N+]2C1CCNC1
InChIInChI=1S/C23H20F3N7O/c24-23(25,26)14-2-1-3-16(10-14)32-22(34)31-15-6-4-13(5-7-15)19-18-20(27)29-12-30-21(18)33(19)17-8-9-28-11-17/h1-7,10,12,17,28H,8-9,11H2,(H3,27,29,30,31,32,34)/p+1
InChIKeyGLZCPHKCGPEURR-UHFFFAOYSA-O
MW468.46 g/mol
LogP3.58
Rot. Bonds4

About 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 123693515) has the molecular formula C23H21F3N7O+ and a molecular weight of 468.46 g/mol. Its IUPAC name is 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID123693515
Molecular FormulaC23H21F3N7O+
Molecular Weight468.46 g/mol
Exact Mass468.18
IUPAC Name1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)=[N+]2C1CCNC1
InChIInChI=1S/C23H20F3N7O/c24-23(25,26)14-2-1-3-16(10-14)32-22(34)31-15-6-4-13(5-7-15)19-18-20(27)29-12-30-21(18)33(19)17-8-9-28-11-17/h1-7,10,12,17,28H,8-9,11H2,(H3,27,29,30,31,32,34)/p+1
InChIKeyGLZCPHKCGPEURR-UHFFFAOYSA-O
XLogP3.58
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
(4-methylpiperidin-3-yl) N-[3-(trifluoromethyl)phenyl]carbamate
CID 102954781
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
pyrrolidin-3-yl N-[3-(trifluoromethyl)phenyl]carbamate
CID 79337084
1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67132791
1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143978753
tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 45380892
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236
1-(morpholin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61315356
3-piperidin-3-yl-N-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119671265
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10127473

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 123693515) is 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)=[N+]2C1CCNC1.
What is the InChIKey of 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GLZCPHKCGPEURR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F3N7O/c24-23(25,26)14-2-1-3-16(10-14)32-22(34)31-15-6-4-13(5-7-15)19-18-20(27)29-12-30-21(18)33(19)17-8-9-28-11-17/h1-7,10,12,17,28H,8-9,11H2,(H3,27,29,30,31,32,34)/p+1.
What are the key properties of 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 468.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123693515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).