1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea

C19H25F3N2O2 — CID 166520249

IUPAC1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea
SMILESCC(C)(O)C(NC(=O)NC1CC2(CCC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H25F3N2O2/c1-17(2,26)15(12-5-3-6-13(9-12)19(20,21)22)24-16(25)23-14-10-18(11-14)7-4-8-18/h3,5-6,9,14-15,26H,4,7-8,10-11H2,1-2H3,(H2,23,24,25)
InChIKeyTWZSSNLSVNUARQ-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.15
Rot. Bonds4

About 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea

1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea (PubChem CID 166520249) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea.

Molecular Properties

Compound Name1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea
PubChem CID166520249
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea
SMILESCC(C)(O)C(NC(=O)NC1CC2(CCC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H25F3N2O2/c1-17(2,26)15(12-5-3-6-13(9-12)19(20,21)22)24-16(25)23-14-10-18(11-14)7-4-8-18/h3,5-6,9,14-15,26H,4,7-8,10-11H2,1-2H3,(H2,23,24,25)
InChIKeyTWZSSNLSVNUARQ-UHFFFAOYSA-N
XLogP4.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 166520313
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
1-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-spiro[2.3]hexan-5-ylurea
CID 166520292
(2S)-2-amino-N-[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]propanamide
CID 119316444
1-[(1S)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-pyridin-2-ylurea
CID 52521709
N-[(1S)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 124565620
3-amino-N-[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]cyclopentane-1-carboxamide
CID 119771346
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-[(1-methoxycyclobutyl)methyl]urea
CID 110019245
1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122000277

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea?
The IUPAC name of 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea (CID 166520249) is 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea.
What is the SMILES notation for 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea?
The canonical SMILES for 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea is CC(C)(O)C(NC(=O)NC1CC2(CCC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea?
The InChIKey is TWZSSNLSVNUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-17(2,26)15(12-5-3-6-13(9-12)19(20,21)22)24-16(25)23-14-10-18(11-14)7-4-8-18/h3,5-6,9,14-15,26H,4,7-8,10-11H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea?
1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea has a molecular weight of 370.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea is sourced from PubChem (CID 166520249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).