1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea

C19H21F4N3O2 — CID 166237518

IUPAC1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea
SMILESCC(CC(O)c1ccc(F)cc1)NC(=O)Nc1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F4N3O2/c1-11(6-17(27)13-2-4-15(20)5-3-13)25-18(28)26-16-8-12(10-24)7-14(9-16)19(21,22)23/h2-5,7-9,11,17,27H,6,10,24H2,1H3,(H2,25,26,28)
InChIKeyPKAYCABHTFONDW-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.94
Rot. Bonds6

About 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea

1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea (PubChem CID 166237518) has the molecular formula C19H21F4N3O2 and a molecular weight of 399.39 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea
PubChem CID166237518
Molecular FormulaC19H21F4N3O2
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Name1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea
SMILESCC(CC(O)c1ccc(F)cc1)NC(=O)Nc1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F4N3O2/c1-11(6-17(27)13-2-4-15(20)5-3-13)25-18(28)26-16-8-12(10-24)7-14(9-16)19(21,22)23/h2-5,7-9,11,17,27H,6,10,24H2,1H3,(H2,25,26,28)
InChIKeyPKAYCABHTFONDW-UHFFFAOYSA-N
XLogP3.94
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67523957
1-(4-fluorophenyl)-3-(4-hydroxypentan-2-yl)urea
CID 113376612
1-[4-(aminomethyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 61499885
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide;hydrochloride
CID 120604922
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 120604965
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 120604625
2-amino-N-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpentanamide;hydrochloride
CID 119822525
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2-propan-2-yloxyphenyl)acetamide
CID 120605307
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
1-(1-cyclobutylethyl)-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea
CID 109499900
2-[acetyl(methyl)amino]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]acetamide
CID 120605357

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea (CID 166237518) is 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea is CC(CC(O)c1ccc(F)cc1)NC(=O)Nc1cc(CN)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea?
The InChIKey is PKAYCABHTFONDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O2/c1-11(6-17(27)13-2-4-15(20)5-3-13)25-18(28)26-16-8-12(10-24)7-14(9-16)19(21,22)23/h2-5,7-9,11,17,27H,6,10,24H2,1H3,(H2,25,26,28).
What are the key properties of 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea?
1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea has a molecular weight of 399.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea is sourced from PubChem (CID 166237518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).