1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea

C26H25F4N3O3 — CID 167180929

IUPAC1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(C)C)cc2F)c(Oc2ccccc2C2(C(F)(F)F)CCO2)n1
InChIInChI=1S/C26H25F4N3O3/c1-15(2)17-9-11-20(19(27)14-17)32-24(34)33-21-10-8-16(3)31-23(21)36-22-7-5-4-6-18(22)25(12-13-35-25)26(28,29)30/h4-11,14-15H,12-13H2,1-3H3,(H2,32,33,34)
InChIKeyJZGKTDFOMKTCPF-UHFFFAOYSA-N
MW503.50 g/mol
LogP7.27
Rot. Bonds6

About 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea

1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea (PubChem CID 167180929) has the molecular formula C26H25F4N3O3 and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea
PubChem CID167180929
Molecular FormulaC26H25F4N3O3
Molecular Weight503.50 g/mol
Exact Mass503.18
IUPAC Name1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C(C)C)cc2F)c(Oc2ccccc2C2(C(F)(F)F)CCO2)n1
InChIInChI=1S/C26H25F4N3O3/c1-15(2)17-9-11-20(19(27)14-17)32-24(34)33-21-10-8-16(3)31-23(21)36-22-7-5-4-6-18(22)25(12-13-35-25)26(28,29)30/h4-11,14-15H,12-13H2,1-3H3,(H2,32,33,34)
InChIKeyJZGKTDFOMKTCPF-UHFFFAOYSA-N
XLogP7.27
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-[1-(2,2-dimethylpropyl)-2-(trifluoromethyl)azetidin-2-yl]-4-[2-[3-fluoro-4-[[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]carbamoylamino]phenyl]propyl]phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 167180799
1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methyl-3-pyridinyl]-3-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 166058961
1-(2,4-difluorophenyl)-3-(2-fluoro-4-propan-2-ylphenyl)urea
CID 146780735
1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
CID 167181087
1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
CID 167180704
1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea
CID 167181007
1-(2,4-difluorophenyl)-3-[2-(3-propan-2-ylphenoxy)-3-pyridinyl]urea
CID 68533157
N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-4-(2-propan-2-ylphenyl)oxane-4-carboxamide
CID 167456118
1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
CID 167181045
1-(4-bromo-2-fluorophenyl)-3-[2-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 68531968
2-[2-fluoro-5-phenylmethoxy-4-[2-(trifluoromethyl)oxetan-2-yl]phenyl]acetic acid
CID 155588671
1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea
CID 167180815

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea (CID 167180929) is 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea is Cc1ccc(NC(=O)Nc2ccc(C(C)C)cc2F)c(Oc2ccccc2C2(C(F)(F)F)CCO2)n1.
What is the InChIKey of 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea?
The InChIKey is JZGKTDFOMKTCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O3/c1-15(2)17-9-11-20(19(27)14-17)32-24(34)33-21-10-8-16(3)31-23(21)36-22-7-5-4-6-18(22)25(12-13-35-25)26(28,29)30/h4-11,14-15H,12-13H2,1-3H3,(H2,32,33,34).
What are the key properties of 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea?
1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea has a molecular weight of 503.50 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 167180929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).