1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea

C22H21ClF5N3O3 — CID 167181045

IUPAC1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1F)NC1CCCNC1Oc1ccc(F)cc1C1(C(F)(F)F)CCO1
InChIInChI=1S/C22H21ClF5N3O3/c23-12-3-5-16(15(25)10-12)30-20(32)31-17-2-1-8-29-19(17)34-18-6-4-13(24)11-14(18)21(7-9-33-21)22(26,27)28/h3-6,10-11,17,19,29H,1-2,7-9H2,(H2,30,31,32)
InChIKeyOUKHIOSZCDQAOY-UHFFFAOYSA-N
MW505.87 g/mol
LogP5.07
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea (PubChem CID 167181045) has the molecular formula C22H21ClF5N3O3 and a molecular weight of 505.87 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
PubChem CID167181045
Molecular FormulaC22H21ClF5N3O3
Molecular Weight505.87 g/mol
Exact Mass505.12
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1F)NC1CCCNC1Oc1ccc(F)cc1C1(C(F)(F)F)CCO1
InChIInChI=1S/C22H21ClF5N3O3/c23-12-3-5-16(15(25)10-12)30-20(32)31-17-2-1-8-29-19(17)34-18-6-4-13(24)11-14(18)21(7-9-33-21)22(26,27)28/h3-6,10-11,17,19,29H,1-2,7-9H2,(H2,30,31,32)
InChIKeyOUKHIOSZCDQAOY-UHFFFAOYSA-N
XLogP5.07
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea
CID 167180815
1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
CID 167181087
1-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
CID 167180924
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-(4-chlorophenyl)-3-[2-methyl-4-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-1,3-diazinan-5-yl]urea
CID 167181119
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-(2,4-difluorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 47091282
1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 62956599
1-(2,4-difluorophenyl)-3-[2-(hydroxymethyl)cyclopentyl]urea
CID 103710023
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-(5-azaspiro[3.5]nonan-8-yl)-3-(2,4-difluorophenyl)urea
CID 43596735

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea (CID 167181045) is 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea is O=C(Nc1ccc(Cl)cc1F)NC1CCCNC1Oc1ccc(F)cc1C1(C(F)(F)F)CCO1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
The InChIKey is OUKHIOSZCDQAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF5N3O3/c23-12-3-5-16(15(25)10-12)30-20(32)31-17-2-1-8-29-19(17)34-18-6-4-13(24)11-14(18)21(7-9-33-21)22(26,27)28/h3-6,10-11,17,19,29H,1-2,7-9H2,(H2,30,31,32).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea has a molecular weight of 505.87 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea is sourced from PubChem (CID 167181045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).