3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid

C17H19F3N2O3 — CID 166327781

IUPAC3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC(CCC(F)(F)F)c1ccccc1)NC12CC(C(=O)O)(C1)C2
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)7-6-12(11-4-2-1-3-5-11)21-14(25)22-16-8-15(9-16,10-16)13(23)24/h1-5,12H,6-10H2,(H,23,24)(H2,21,22,25)
InChIKeyVRQVVNUFUBZCFX-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.38
Rot. Bonds6

About 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 166327781) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID166327781
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC(CCC(F)(F)F)c1ccccc1)NC12CC(C(=O)O)(C1)C2
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)7-6-12(11-4-2-1-3-5-11)21-14(25)22-16-8-15(9-16,10-16)13(23)24/h1-5,12H,6-10H2,(H,23,24)(H2,21,22,25)
InChIKeyVRQVVNUFUBZCFX-UHFFFAOYSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-3-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 162524368
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
CID 60705858
1-(1-phenylpropylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81162628
1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 112816056
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-phenylurea
CID 111450283
3-methyl-N-(1-phenylbutyl)pyrrolidine-3-carboxamide
CID 63139520
4-(1-cyclopropylethylcarbamoylamino)-4-phenylbutanoic acid
CID 61197747
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-(4,4,4-trifluoro-1-phenylbutyl)acetamide
CID 166303644
4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid
CID 61192607
4-[(2-fluoro-2-phenylethyl)carbamoyl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 166275594

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 166327781) is 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(NC(CCC(F)(F)F)c1ccccc1)NC12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is VRQVVNUFUBZCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c18-17(19,20)7-6-12(11-4-2-1-3-5-11)21-14(25)22-16-8-15(9-16,10-16)13(23)24/h1-5,12H,6-10H2,(H,23,24)(H2,21,22,25).
What are the key properties of 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 356.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,4-trifluoro-1-phenylbutyl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 166327781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).