1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine

C21H25F4N3S — CID 97254929

IUPAC1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine
SMILESFc1ccccc1-c1ccc(CN2CCN([C@@H]3CCN(CC(F)(F)F)C3)CC2)s1
InChIInChI=1S/C21H25F4N3S/c22-19-4-2-1-3-18(19)20-6-5-17(29-20)14-26-9-11-28(12-10-26)16-7-8-27(13-16)15-21(23,24)25/h1-6,16H,7-15H2/t16-/m1/s1
InChIKeyZKEHXZYESXMKOY-MRXNPFEDSA-N
MW427.51 g/mol
LogP4.31
Rot. Bonds5

About 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine

1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine (PubChem CID 97254929) has the molecular formula C21H25F4N3S and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine
PubChem CID97254929
Molecular FormulaC21H25F4N3S
Molecular Weight427.51 g/mol
Exact Mass427.17
IUPAC Name1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine
SMILESFc1ccccc1-c1ccc(CN2CCN([C@@H]3CCN(CC(F)(F)F)C3)CC2)s1
InChIInChI=1S/C21H25F4N3S/c22-19-4-2-1-3-18(19)20-6-5-17(29-20)14-26-9-11-28(12-10-26)16-7-8-27(13-16)15-21(23,24)25/h1-6,16H,7-15H2/t16-/m1/s1
InChIKeyZKEHXZYESXMKOY-MRXNPFEDSA-N
XLogP4.31
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022563
N-cyclopropyl-4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carboxamide
CID 56808058
[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55573164
1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-propylsulfonylpiperazine
CID 55573570
1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-(1-phenyltetrazol-5-yl)piperazine
CID 36726239
(3S)-N-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 94871351
[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-morpholin-3-ylmethanone
CID 119854290
1-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703611
3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 175318874
N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 55940485
(2S)-1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038693
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine (CID 97254929) is 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine is Fc1ccccc1-c1ccc(CN2CCN([C@@H]3CCN(CC(F)(F)F)C3)CC2)s1.
What is the InChIKey of 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine?
The InChIKey is ZKEHXZYESXMKOY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25F4N3S/c22-19-4-2-1-3-18(19)20-6-5-17(29-20)14-26-9-11-28(12-10-26)16-7-8-27(13-16)15-21(23,24)25/h1-6,16H,7-15H2/t16-/m1/s1.
What are the key properties of 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine?
1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine has a molecular weight of 427.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-4-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 97254929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).