1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea

C16H18ClF3N2O3 — CID 2160758

IUPAC1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea
SMILESO=C(NC1CCCCCC1)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C16H18ClF3N2O3/c17-10-7-8-12-13(9-10)25-16(24-12,15(18,19)20)22-14(23)21-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2,(H2,21,22,23)/t16-/m0/s1
InChIKeyZPNHTDUDYDJKQJ-INIZCTEOSA-N
MW378.78 g/mol
LogP4.35
Rot. Bonds2

About 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea

1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea (PubChem CID 2160758) has the molecular formula C16H18ClF3N2O3 and a molecular weight of 378.78 g/mol. Its IUPAC name is 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea.

Molecular Properties

Compound Name1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea
PubChem CID2160758
Molecular FormulaC16H18ClF3N2O3
Molecular Weight378.78 g/mol
Exact Mass378.10
IUPAC Name1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea
SMILESO=C(NC1CCCCCC1)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C16H18ClF3N2O3/c17-10-7-8-12-13(9-10)25-16(24-12,15(18,19)20)22-14(23)21-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2,(H2,21,22,23)/t16-/m0/s1
InChIKeyZPNHTDUDYDJKQJ-INIZCTEOSA-N
XLogP4.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea
CID 3623231
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
3-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]propyl-dimethylazanium
CID 2160751
S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
CID 1101688
N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 7025017
(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192885
dimethyl 2-[[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 5192460
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-fluoro-2-nitrophenyl)urea
CID 5211577
dimethyl 2-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzene-1,4-dicarboxylate
CID 2160723
N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 2160785
1-(5-chloro-2-fluorophenyl)-3-cyclohexylurea
CID 47103534
1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160656

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea?
The IUPAC name of 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea (CID 2160758) is 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea.
What is the SMILES notation for 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea?
The canonical SMILES for 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea is O=C(NC1CCCCCC1)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea?
The InChIKey is ZPNHTDUDYDJKQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18ClF3N2O3/c17-10-7-8-12-13(9-10)25-16(24-12,15(18,19)20)22-14(23)21-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2,(H2,21,22,23)/t16-/m0/s1.
What are the key properties of 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea?
1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea has a molecular weight of 378.78 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea is sourced from PubChem (CID 2160758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).