1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea

C18H13F10N3O — CID 123667892

IUPAC1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea
SMILESCC(NC(=O)NC(c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H13F10N3O/c1-8(16(20,21)22)30-15(32)31-13(14-11(18(26,27)28)3-2-6-29-14)9-4-5-10(12(19)7-9)17(23,24)25/h2-8,13H,1H3,(H2,30,31,32)
InChIKeyQZSNMWDNBZTMAB-UHFFFAOYSA-N
MW477.30 g/mol
LogP5.60
Rot. Bonds4

About 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea

1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea (PubChem CID 123667892) has the molecular formula C18H13F10N3O and a molecular weight of 477.30 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea
PubChem CID123667892
Molecular FormulaC18H13F10N3O
Molecular Weight477.30 g/mol
Exact Mass477.09
IUPAC Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea
SMILESCC(NC(=O)NC(c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H13F10N3O/c1-8(16(20,21)22)30-15(32)31-13(14-11(18(26,27)28)3-2-6-29-14)9-4-5-10(12(19)7-9)17(23,24)25/h2-8,13H,1H3,(H2,30,31,32)
InChIKeyQZSNMWDNBZTMAB-UHFFFAOYSA-N
XLogP5.60
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.30
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea?
The IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea (CID 123667892) is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea.
What is the SMILES notation for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea?
The canonical SMILES for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea is CC(NC(=O)NC(c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea?
The InChIKey is QZSNMWDNBZTMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F10N3O/c1-8(16(20,21)22)30-15(32)31-13(14-11(18(26,27)28)3-2-6-29-14)9-4-5-10(12(19)7-9)17(23,24)25/h2-8,13H,1H3,(H2,30,31,32).
What are the key properties of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea?
1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea has a molecular weight of 477.30 g/mol, XLogP of 5.60, 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)-2-pyridinyl]methyl]-3-(1,1,1-trifluoropropan-2-yl)urea is sourced from PubChem (CID 123667892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).