1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea

C21H14F7N3O — CID 89310504

IUPAC1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC(c1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C21H14F7N3O/c22-17-10-13(6-7-16(17)21(26,27)28)18(12-3-1-4-14(9-12)20(23,24)25)31-19(32)30-15-5-2-8-29-11-15/h1-11,18H,(H2,30,31,32)
InChIKeyONHWRDXCSGAQGH-UHFFFAOYSA-N
MW457.35 g/mol
LogP6.17
Rot. Bonds4

About 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea

1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea (PubChem CID 89310504) has the molecular formula C21H14F7N3O and a molecular weight of 457.35 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
PubChem CID89310504
Molecular FormulaC21H14F7N3O
Molecular Weight457.35 g/mol
Exact Mass457.10
IUPAC Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC(c1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C21H14F7N3O/c22-17-10-13(6-7-16(17)21(26,27)28)18(12-3-1-4-14(9-12)20(23,24)25)31-19(32)30-15-5-2-8-29-11-15/h1-11,18H,(H2,30,31,32)
InChIKeyONHWRDXCSGAQGH-UHFFFAOYSA-N
XLogP6.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144450
[[3-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]hydrazine
CID 107292241
1-[(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144582
1-[(2-bromo-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 89311069
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
1-[(S)-(3-propyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144426
N-[3-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 51939972
N'-[3,5-bis(trifluoromethyl)phenyl]-N-pyridin-3-yloxamide
CID 86807604
1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea
CID 123667892
1-[(S)-(8-methoxyquinolin-3-yl)-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-pyridin-3-ylurea
CID 71144811
N-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 154867848

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea (CID 89310504) is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)NC(c1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
The InChIKey is ONHWRDXCSGAQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7N3O/c22-17-10-13(6-7-16(17)21(26,27)28)18(12-3-1-4-14(9-12)20(23,24)25)31-19(32)30-15-5-2-8-29-11-15/h1-11,18H,(H2,30,31,32).
What are the key properties of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea?
1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea has a molecular weight of 457.35 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]methyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 89310504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).