4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide

C19H24F3N3O2 — CID 166520343

IUPAC4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
SMILESNC(=O)CCC(NC(=O)NC1CC2(CCC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O2/c20-19(21,22)13-4-1-3-12(9-13)15(5-6-16(23)26)25-17(27)24-14-10-18(11-14)7-2-8-18/h1,3-4,9,14-15H,2,5-8,10-11H2,(H2,23,26)(H2,24,25,27)
InChIKeyWKHUBXIINVGKGB-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.64
Rot. Bonds6

About 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide

4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 166520343) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID166520343
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
SMILESNC(=O)CCC(NC(=O)NC1CC2(CCC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O2/c20-19(21,22)13-4-1-3-12(9-13)15(5-6-16(23)26)25-17(27)24-14-10-18(11-14)7-2-8-18/h1,3-4,9,14-15H,2,5-8,10-11H2,(H2,23,26)(H2,24,25,27)
InChIKeyWKHUBXIINVGKGB-UHFFFAOYSA-N
XLogP3.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.64
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
1-[2-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520249
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520285
1-(2-bicyclo[2.1.1]hexanyl)-3-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 170133869
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
2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]butylamino]ethyl]sulfanylacetamide
CID 56823666
3-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 117243219
1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 86972447
4-[1-[3-(trifluoromethyl)phenyl]ethylamino]butanamide
CID 60865016
(2S)-2-amino-N-[1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride
CID 119315290
1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 162524368

Frequently Asked Questions

What is the IUPAC name of 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide (CID 166520343) is 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide is NC(=O)CCC(NC(=O)NC1CC2(CCC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is WKHUBXIINVGKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c20-19(21,22)13-4-1-3-12(9-13)15(5-6-16(23)26)25-17(27)24-14-10-18(11-14)7-2-8-18/h1,3-4,9,14-15H,2,5-8,10-11H2,(H2,23,26)(H2,24,25,27).
What are the key properties of 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide?
4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 383.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 166520343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).