3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid

C17H19F3N2O3 — CID 166327783

IUPAC3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC(CCc1ccccc1)C(F)(F)F)NC12CC(C(=O)O)(C1)C2
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)12(7-6-11-4-2-1-3-5-11)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)
InChIKeyXNIAIAPJINICNO-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.86
Rot. Bonds6

About 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 166327783) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID166327783
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(NC(CCc1ccccc1)C(F)(F)F)NC12CC(C(=O)O)(C1)C2
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)12(7-6-11-4-2-1-3-5-11)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)
InChIKeyXNIAIAPJINICNO-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Related Compounds

1-acetyl-N-(1,1,1-trifluoro-4-phenylbutan-2-yl)piperidine-4-carboxamide
CID 75448366
1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 166300771
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
N-[(3R)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-yl]acetamide
CID 102171912
2-methyl-4-phenylbutanoic acid
CID 66896591
2,6-difluoro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 2566393
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine
CID 121001406
3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide
CID 97260556
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid
CID 118040278
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 166327783) is 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(NC(CCc1ccccc1)C(F)(F)F)NC12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is XNIAIAPJINICNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c18-17(19,20)12(7-6-11-4-2-1-3-5-11)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-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 356.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 166327783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).