1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H18F3N5O — CID 151196094

IUPAC1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1nn(-c2cccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc12
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)15-6-4-7-16(12-15)28-21(31)27-13-14-5-3-8-17(11-14)30-19-10-2-1-9-18(19)20(26)29-30/h1-12H,13H2,(H2,26,29)(H2,27,28,31)
InChIKeyNHIISXDRMFGDLJ-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.95
Rot. Bonds4

About 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 151196094) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID151196094
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1nn(-c2cccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc12
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)15-6-4-7-16(12-15)28-21(31)27-13-14-5-3-8-17(11-14)30-19-10-2-1-9-18(19)20(26)29-30/h1-12H,13H2,(H2,26,29)(H2,27,28,31)
InChIKeyNHIISXDRMFGDLJ-UHFFFAOYSA-N
XLogP4.95
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[4-(aminomethyl)phenyl]urea
CID 174614613
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 22580594
3-amino-1-methyl-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]indazole-4-carboxamide
CID 25175157
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69162377
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 115456909
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 53049786
5-amino-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 27262208

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 151196094) is 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1nn(-c2cccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc12.
What is the InChIKey of 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NHIISXDRMFGDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c23-22(24,25)15-6-4-7-16(12-15)28-21(31)27-13-14-5-3-8-17(11-14)30-19-10-2-1-9-18(19)20(26)29-30/h1-12H,13H2,(H2,26,29)(H2,27,28,31).
What are the key properties of 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 425.41 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 151196094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).