2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate

C21H23F3N2O3S — CID 30095256

IUPAC2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc([C@H](NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c2cccs2)cc1
InChIInChI=1S/C21H23F3N2O3S/c1-14-4-6-15(7-5-14)18(17-3-2-12-30-17)25-19(27)16-8-10-26(11-9-16)20(28)29-13-21(22,23)24/h2-7,12,16,18H,8-11,13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyIJOXCFLCBICDII-SFHVURJKSA-N
MW440.49 g/mol
LogP4.67
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 30095256) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID30095256
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc([C@H](NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c2cccs2)cc1
InChIInChI=1S/C21H23F3N2O3S/c1-14-4-6-15(7-5-14)18(17-3-2-12-30-17)25-19(27)16-8-10-26(11-9-16)20(28)29-13-21(22,23)24/h2-7,12,16,18H,8-11,13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeyIJOXCFLCBICDII-SFHVURJKSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 24553056
1-(4-fluorobenzoyl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide
CID 41441647
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46448992
1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide
CID 55454351
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 55987080
2,2,2-trifluoroethyl 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24642549
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
2,2,2-trifluoroethyl 4-(3,3-diphenylpropylcarbamoyl)piperidine-1-carboxylate
CID 46680385
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 55751666
(3S)-3-N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 51646299
1-(4-chlorobenzoyl)-N-[(4-propylphenyl)-thiophen-2-ylmethyl]piperidine-4-carboxamide
CID 46655706

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate (CID 30095256) is 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate is Cc1ccc([C@H](NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)c2cccs2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is IJOXCFLCBICDII-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-14-4-6-15(7-5-14)18(17-3-2-12-30-17)25-19(27)16-8-10-26(11-9-16)20(28)29-13-21(22,23)24/h2-7,12,16,18H,8-11,13H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 440.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 30095256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).