2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid

C17H18F3NO2S — CID 122040038

IUPAC2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C17H18F3NO2S/c1-2-9-21(11-16(22)23)10-14-7-8-15(24-14)12-3-5-13(6-4-12)17(18,19)20/h3-8H,2,9-11H2,1H3,(H,22,23)
InChIKeyRONXETNDKPNLBK-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.73
Rot. Bonds7

About 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid

2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid (PubChem CID 122040038) has the molecular formula C17H18F3NO2S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid
PubChem CID122040038
Molecular FormulaC17H18F3NO2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C17H18F3NO2S/c1-2-9-21(11-16(22)23)10-14-7-8-15(24-14)12-3-5-13(6-4-12)17(18,19)20/h3-8H,2,9-11H2,1H3,(H,22,23)
InChIKeyRONXETNDKPNLBK-UHFFFAOYSA-N
XLogP4.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((r)-2-Methyl-4-((r)-thiophen-2-yl(3-(trifluoromethyl)phenyl)methyl)-piperazin-1-yl)acetic acid
CID 25063653
2-[[2-[[5-(4-Methylphenyl)thiophen-2-yl]methyl-propan-2-ylamino]acetyl]amino]acetic acid
CID 91647851
2-[methyl-[(Z)-3-(4-methylthiophen-3-yl)-3-[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]amino]acetic acid
CID 10297324
2-[2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063652
2-[(2S)-2-methyl-4-[(R)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063654
1-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 46873001
1-[[5-[3-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 59451866
(2R)-3-benzylsulfanyl-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanoic acid
CID 68862873
(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]propanoic acid
CID 68862874
2-[(2R)-2-methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68928001
2-[2-Methyl-4-[thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68929606
2-[(2R)-2-methyl-4-[(S)-thiophen-2-yl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 68932992

Frequently Asked Questions

What is the IUPAC name of 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid (CID 122040038) is 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid is CCCN(CC(=O)O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid?
The InChIKey is RONXETNDKPNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2S/c1-2-9-21(11-16(22)23)10-14-7-8-15(24-14)12-3-5-13(6-4-12)17(18,19)20/h3-8H,2,9-11H2,1H3,(H,22,23).
What are the key properties of 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid?
2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid has a molecular weight of 357.40 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 122040038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).