1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea

C15H9F4N5O2S — CID 69448140

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(Oc2ccncc2)s1
InChIInChI=1S/C15H9F4N5O2S/c16-11-2-1-8(7-10(11)15(17,18)19)21-12(25)22-13-23-24-14(27-13)26-9-3-5-20-6-4-9/h1-7H,(H2,21,22,23,25)
InChIKeyLZNGFSPHICFARS-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.53
Rot. Bonds4

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea (PubChem CID 69448140) has the molecular formula C15H9F4N5O2S and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea
PubChem CID69448140
Molecular FormulaC15H9F4N5O2S
Molecular Weight399.33 g/mol
Exact Mass399.04
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(Oc2ccncc2)s1
InChIInChI=1S/C15H9F4N5O2S/c16-11-2-1-8(7-10(11)15(17,18)19)21-12(25)22-13-23-24-14(27-13)26-9-3-5-20-6-4-9/h1-7H,(H2,21,22,23,25)
InChIKeyLZNGFSPHICFARS-UHFFFAOYSA-N
XLogP4.53
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11531206
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 166962966
4-fluoro-N'-(4-pyridin-4-yloxybenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 11441514
5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 64622843
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
2-[4-fluoro-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-ol
CID 174669115
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 154574349

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea (CID 69448140) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(Oc2ccncc2)s1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is LZNGFSPHICFARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N5O2S/c16-11-2-1-8(7-10(11)15(17,18)19)21-12(25)22-13-23-24-14(27-13)26-9-3-5-20-6-4-9/h1-7H,(H2,21,22,23,25).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 399.33 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yloxy-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 69448140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).