1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea

C26H29F5N4O3 — CID 167180924

IUPAC1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
SMILESO=C(Nc1ccc(CN2CC(F)(F)C2)cc1)NC1CCCNC1Oc1ccccc1C1(C(F)(F)F)CCO1
InChIInChI=1S/C26H29F5N4O3/c27-24(28)15-35(16-24)14-17-7-9-18(10-8-17)33-23(36)34-20-5-3-12-32-22(20)38-21-6-2-1-4-19(21)25(11-13-37-25)26(29,30)31/h1-2,4,6-10,20,22,32H,3,5,11-16H2,(H2,33,34,36)
InChIKeyKTRBNKYZJVVMML-UHFFFAOYSA-N
MW540.53 g/mol
LogP4.59
Rot. Bonds7

About 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea

1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea (PubChem CID 167180924) has the molecular formula C26H29F5N4O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
PubChem CID167180924
Molecular FormulaC26H29F5N4O3
Molecular Weight540.53 g/mol
Exact Mass540.22
IUPAC Name1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
SMILESO=C(Nc1ccc(CN2CC(F)(F)C2)cc1)NC1CCCNC1Oc1ccccc1C1(C(F)(F)F)CCO1
InChIInChI=1S/C26H29F5N4O3/c27-24(28)15-35(16-24)14-17-7-9-18(10-8-17)33-23(36)34-20-5-3-12-32-22(20)38-21-6-2-1-4-19(21)25(11-13-37-25)26(29,30)31/h1-2,4,6-10,20,22,32H,3,5,11-16H2,(H2,33,34,36)
InChIKeyKTRBNKYZJVVMML-UHFFFAOYSA-N
XLogP4.59
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 167180954
1-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea
CID 167181119
1-[2-cyclopentyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]-3-[4-(difluoromethyl)phenyl]urea
CID 167180864
1-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
CID 167180704
1-(4-fluorophenyl)-3-(2-methylpiperidin-3-yl)urea
CID 79044134
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
2-pyrrolidin-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 61365999
1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea
CID 167181102
1-(4-methylphenyl)-3-(2-methylpiperidin-3-yl)urea
CID 79043190
1-[(1R,2R)-2-[(1-benzylpiperidin-3-yl)amino]cyclohexyl]-3-phenylurea
CID 71235656
N-[4-[[3-(oxolan-2-yl)-3-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 135323234
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
The IUPAC name of 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea (CID 167180924) is 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea.
What is the SMILES notation for 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
The canonical SMILES for 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea is O=C(Nc1ccc(CN2CC(F)(F)C2)cc1)NC1CCCNC1Oc1ccccc1C1(C(F)(F)F)CCO1.
What is the InChIKey of 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
The InChIKey is KTRBNKYZJVVMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N4O3/c27-24(28)15-35(16-24)14-17-7-9-18(10-8-17)33-23(36)34-20-5-3-12-32-22(20)38-21-6-2-1-4-19(21)25(11-13-37-25)26(29,30)31/h1-2,4,6-10,20,22,32H,3,5,11-16H2,(H2,33,34,36).
What are the key properties of 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea has a molecular weight of 540.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea is sourced from PubChem (CID 167180924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).