1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H21F5N2O2 — CID 156724550

IUPAC1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(F)(F)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H21F5N2O2/c1-20(22,23)13-5-8-17(9-6-13)30-18-10-7-16(12-18)28-19(29)27-15-4-2-3-14(11-15)21(24,25)26/h2-6,8-9,11,16,18H,7,10,12H2,1H3,(H2,27,28,29)/t16-,18-/m0/s1
InChIKeyTZGWCYJCJYBXNK-WMZOPIPTSA-N
MW428.40 g/mol
LogP5.94
Rot. Bonds5

About 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 156724550) has the molecular formula C21H21F5N2O2 and a molecular weight of 428.40 g/mol. Its IUPAC name is 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID156724550
Molecular FormulaC21H21F5N2O2
Molecular Weight428.40 g/mol
Exact Mass428.15
IUPAC Name1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(F)(F)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C21H21F5N2O2/c1-20(22,23)13-5-8-17(9-6-13)30-18-10-7-16(12-18)28-19(29)27-15-4-2-3-14(11-15)21(24,25)26/h2-6,8-9,11,16,18H,7,10,12H2,1H3,(H2,27,28,29)/t16-,18-/m0/s1
InChIKeyTZGWCYJCJYBXNK-WMZOPIPTSA-N
XLogP5.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.40
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 122660584
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447
1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
CID 122662399
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea;1-[3-(1,1-difluoroethoxy)phenyl]-3-[3-(4-methoxyphenoxy)cyclopentyl]propan-2-one;N-[5-[[4-[3-[3-(1,1-difluoroethoxy)phenyl]-2-oxopropyl]cyclohexyl]methyl]-2-(trifluoromethoxy)phenyl]acetamide;1-[3-[4-(1,1-difluoroethyl)phenoxy]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 159176266
N-[(3S)-3-[3-(trifluoromethyl)phenoxy]cyclopentyl]prop-2-enamide
CID 166925172
1-(4-nitrosophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
CID 144808234
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[4-(4-fluorophenoxy)cyclohexyl]-3-(3-iodophenyl)urea
CID 59168731
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 156724550) is 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(F)(F)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is TZGWCYJCJYBXNK-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H21F5N2O2/c1-20(22,23)13-5-8-17(9-6-13)30-18-10-7-16(12-18)28-19(29)27-15-4-2-3-14(11-15)21(24,25)26/h2-6,8-9,11,16,18H,7,10,12H2,1H3,(H2,27,28,29)/t16-,18-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 428.40 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 156724550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).