1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

C24H21ClF3NO3S — CID 10195863

IUPAC1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2Cl)C1
InChIInChI=1S/C24H21ClF3NO3S/c25-21-10-18(7-6-16(21)12-29-9-8-17(13-29)23(30)31)32-14-19-11-20(15-4-2-1-3-5-15)22(33-19)24(26,27)28/h1-7,10-11,17H,8-9,12-14H2,(H,30,31)
InChIKeyFNCYPDUREZQHEJ-UHFFFAOYSA-N
MW495.95 g/mol
LogP6.57
Rot. Bonds7

About 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 10195863) has the molecular formula C24H21ClF3NO3S and a molecular weight of 495.95 g/mol. Its IUPAC name is 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID10195863
Molecular FormulaC24H21ClF3NO3S
Molecular Weight495.95 g/mol
Exact Mass495.09
IUPAC Name1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2Cl)C1
InChIInChI=1S/C24H21ClF3NO3S/c25-21-10-18(7-6-16(21)12-29-9-8-17(13-29)23(30)31)32-14-19-11-20(15-4-2-1-3-5-15)22(33-19)24(26,27)28/h1-7,10-11,17H,8-9,12-14H2,(H,30,31)
InChIKeyFNCYPDUREZQHEJ-UHFFFAOYSA-N
XLogP6.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.95
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 10195863) is 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2Cl)C1.
What is the InChIKey of 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FNCYPDUREZQHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO3S/c25-21-10-18(7-6-16(21)12-29-9-8-17(13-29)23(30)31)32-14-19-11-20(15-4-2-1-3-5-15)22(33-19)24(26,27)28/h1-7,10-11,17H,8-9,12-14H2,(H,30,31).
What are the key properties of 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 495.95 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10195863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).