1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid

C17H21F3N2O3 — CID 122004719

IUPAC1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CCNC(=O)N1CCC(C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O3/c1-11(12-3-2-4-14(9-12)17(18,19)20)5-7-21-16(25)22-8-6-13(10-22)15(23)24/h2-4,9,11,13H,5-8,10H2,1H3,(H,21,25)(H,23,24)
InChIKeyXMLYQRXRMDKVRW-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.32
Rot. Bonds5

About 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122004719) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122004719
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CCNC(=O)N1CCC(C(=O)O)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O3/c1-11(12-3-2-4-14(9-12)17(18,19)20)5-7-21-16(25)22-8-6-13(10-22)15(23)24/h2-4,9,11,13H,5-8,10H2,1H3,(H,21,25)(H,23,24)
InChIKeyXMLYQRXRMDKVRW-UHFFFAOYSA-N
XLogP3.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
1-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000122
(3R)-1-[(2S)-2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 125148409
1-[[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122000277
3-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119814967
(3R)-N-[(3S)-3-[3-(trifluoromethyl)phenyl]butyl]oxolane-3-carboxamide
CID 96521769
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
1-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119341574
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711861

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122004719) is 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid is CC(CCNC(=O)N1CCC(C(=O)O)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XMLYQRXRMDKVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-11(12-3-2-4-14(9-12)17(18,19)20)5-7-21-16(25)22-8-6-13(10-22)15(23)24/h2-4,9,11,13H,5-8,10H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).