1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea

C23H24ClF4N3O3 — CID 167181087

IUPAC1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
SMILESCC1CCC(NC(=O)Nc2ccc(Cl)cc2F)C(Oc2ccccc2[C@@]2(C(F)(F)F)CCO2)N1
InChIInChI=1S/C23H24ClF4N3O3/c1-13-6-8-18(31-21(32)30-17-9-7-14(24)12-16(17)25)20(29-13)34-19-5-3-2-4-15(19)22(10-11-33-22)23(26,27)28/h2-5,7,9,12-13,18,20,29H,6,8,10-11H2,1H3,(H2,30,31,32)/t13?,18?,20?,22-/m1/s1
InChIKeyCDBWCXULARHNLP-MILXMNOZSA-N
MW501.91 g/mol
LogP5.32
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea (PubChem CID 167181087) has the molecular formula C23H24ClF4N3O3 and a molecular weight of 501.91 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
PubChem CID167181087
Molecular FormulaC23H24ClF4N3O3
Molecular Weight501.91 g/mol
Exact Mass501.14
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
SMILESCC1CCC(NC(=O)Nc2ccc(Cl)cc2F)C(Oc2ccccc2[C@@]2(C(F)(F)F)CCO2)N1
InChIInChI=1S/C23H24ClF4N3O3/c1-13-6-8-18(31-21(32)30-17-9-7-14(24)12-16(17)25)20(29-13)34-19-5-3-2-4-15(19)22(10-11-33-22)23(26,27)28/h2-5,7,9,12-13,18,20,29H,6,8,10-11H2,1H3,(H2,30,31,32)/t13?,18?,20?,22-/m1/s1
InChIKeyCDBWCXULARHNLP-MILXMNOZSA-N
XLogP5.32
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea
CID 167181045
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-(4-chloro-2-fluorophenyl)-3-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-4-pentylpiperidin-3-yl]urea
CID 167180815
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-[(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-propan-2-ylphenyl)-3-[6-methyl-2-[2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-3-pyridinyl]urea
CID 167180929
1-(4-chloro-2-fluorophenyl)-3-(4-methylcyclohexyl)urea
CID 17249915
N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 142696618
1-(2,4-difluorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 47091282
2-(2-prop-2-enoxyphenyl)-2-(trifluoromethyl)oxetane
CID 167180856

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea (CID 167181087) is 1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea is CC1CCC(NC(=O)Nc2ccc(Cl)cc2F)C(Oc2ccccc2[C@@]2(C(F)(F)F)CCO2)N1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
The InChIKey is CDBWCXULARHNLP-MILXMNOZSA-N. The full InChI is InChI=1S/C23H24ClF4N3O3/c1-13-6-8-18(31-21(32)30-17-9-7-14(24)12-16(17)25)20(29-13)34-19-5-3-2-4-15(19)22(10-11-33-22)23(26,27)28/h2-5,7,9,12-13,18,20,29H,6,8,10-11H2,1H3,(H2,30,31,32)/t13?,18?,20?,22-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea has a molecular weight of 501.91 g/mol, XLogP of 5.32, 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-[6-methyl-2-[2-[(2R)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]piperidin-3-yl]urea is sourced from PubChem (CID 167181087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).