1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea

C24H24F3N3O3 — CID 90014582

IUPAC1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N(Cc1cccc(-c2ccc(CO)cn2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O3/c1-16(2)30(23(32)29-20-7-9-21(10-8-20)33-24(25,26)27)14-17-4-3-5-19(12-17)22-11-6-18(15-31)13-28-22/h3-13,16,31H,14-15H2,1-2H3,(H,29,32)
InChIKeyHLDFLZNHOWVVNK-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.58
Rot. Bonds7

About 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea

1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90014582) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90014582
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N(Cc1cccc(-c2ccc(CO)cn2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O3/c1-16(2)30(23(32)29-20-7-9-21(10-8-20)33-24(25,26)27)14-17-4-3-5-19(12-17)22-11-6-18(15-31)13-28-22/h3-13,16,31H,14-15H2,1-2H3,(H,29,32)
InChIKeyHLDFLZNHOWVVNK-UHFFFAOYSA-N
XLogP5.58
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate
CID 118073326
[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 24729919
1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162592763
3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea
CID 123432033
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CID 170752801
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CID 175646893
3-(4-bromophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90015026
3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one
CID 72557491
1-benzyl-1-propan-2-yl-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68520643
2-[(3-fluorophenyl)methyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 47007628
N-methyl-1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine
CID 141113146
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea (CID 90014582) is 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)N(Cc1cccc(-c2ccc(CO)cn2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is HLDFLZNHOWVVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-16(2)30(23(32)29-20-7-9-21(10-8-20)33-24(25,26)27)14-17-4-3-5-19(12-17)22-11-6-18(15-31)13-28-22/h3-13,16,31H,14-15H2,1-2H3,(H,29,32).
What are the key properties of 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 459.47 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90014582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).