1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea

C22H17F6N3O — CID 89310652

IUPAC1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea
SMILESO=C(NCc1ccccc1)NCc1nccc(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C22H17F6N3O/c23-21(24,25)16-8-6-15(7-9-16)17-10-11-29-18(19(17)22(26,27)28)13-31-20(32)30-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H2,30,31,32)
InChIKeyBOEHQILNOZEPIF-UHFFFAOYSA-N
MW453.39 g/mol
LogP5.79
Rot. Bonds5

About 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea

1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea (PubChem CID 89310652) has the molecular formula C22H17F6N3O and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea
PubChem CID89310652
Molecular FormulaC22H17F6N3O
Molecular Weight453.39 g/mol
Exact Mass453.13
IUPAC Name1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea
SMILESO=C(NCc1ccccc1)NCc1nccc(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F
InChIInChI=1S/C22H17F6N3O/c23-21(24,25)16-8-6-15(7-9-16)17-10-11-29-18(19(17)22(26,27)28)13-31-20(32)30-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H2,30,31,32)
InChIKeyBOEHQILNOZEPIF-UHFFFAOYSA-N
XLogP5.79
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.39
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134006403
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
1-[2-(dimethylamino)-3-phenylpropyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78832463
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 6723660
N-[2-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]ethyl]furan-2-carboxamide
CID 134006588
N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide
CID 68959282
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
1-imidazo[1,2-a]pyridin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 11416355

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea (CID 89310652) is 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea is O=C(NCc1ccccc1)NCc1nccc(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F.
What is the InChIKey of 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea?
The InChIKey is BOEHQILNOZEPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N3O/c23-21(24,25)16-8-6-15(7-9-16)17-10-11-29-18(19(17)22(26,27)28)13-31-20(32)30-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H2,30,31,32).
What are the key properties of 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea?
1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea has a molecular weight of 453.39 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]urea is sourced from PubChem (CID 89310652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).