1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C18H19F3N2O — CID 166520313

IUPAC1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESC#CC(NC(=O)NC1CC2(CCC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O/c1-2-15(12-5-3-6-13(9-12)18(19,20)21)23-16(24)22-14-10-17(11-14)7-4-8-17/h1,3,5-6,9,14-15H,4,7-8,10-11H2,(H2,22,23,24)
InChIKeyWGSABVXYPXAFGE-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.01
Rot. Bonds3

About 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 166520313) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID166520313
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESC#CC(NC(=O)NC1CC2(CCC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O/c1-2-15(12-5-3-6-13(9-12)18(19,20)21)23-16(24)22-14-10-17(11-14)7-4-8-17/h1,3,5-6,9,14-15H,4,7-8,10-11H2,(H2,22,23,24)
InChIKeyWGSABVXYPXAFGE-UHFFFAOYSA-N
XLogP4.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520249
4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
CID 166520343
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520285
1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520359
1-cyclopropyl-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111108599
(2R)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 129386467
1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea
CID 166520292
N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexanecarboxamide
CID 112764056
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 68853149
2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60997313
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea
CID 111108600
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1-methoxycyclobutyl)methyl]urea
CID 110019245

Frequently Asked Questions

What is the IUPAC name of 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 166520313) is 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is C#CC(NC(=O)NC1CC2(CCC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is WGSABVXYPXAFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O/c1-2-15(12-5-3-6-13(9-12)18(19,20)21)23-16(24)22-14-10-17(11-14)7-4-8-17/h1,3,5-6,9,14-15H,4,7-8,10-11H2,(H2,22,23,24).
What are the key properties of 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 336.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 166520313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).