(2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide

C18H22ClF3N2O3S — CID 170718617

IUPAC(2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H22ClF3N2O3S/c1-12(8-10-28(2,26)27)23-17(25)24-9-7-13(18(20,21)22)11-16(24)14-5-3-4-6-15(14)19/h3-6,8,10,12-13,16H,7,9,11H2,1-2H3,(H,23,25)/b10-8+/t12-,13-,16+/m0/s1
InChIKeyBTBILEUVXOVIEK-URYDZKLTSA-N
MW438.90 g/mol
LogP4.31
Rot. Bonds4

About (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide

(2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 170718617) has the molecular formula C18H22ClF3N2O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID170718617
Molecular FormulaC18H22ClF3N2O3S
Molecular Weight438.90 g/mol
Exact Mass438.10
IUPAC Name(2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H22ClF3N2O3S/c1-12(8-10-28(2,26)27)23-17(25)24-9-7-13(18(20,21)22)11-16(24)14-5-3-4-6-15(14)19/h3-6,8,10,12-13,16H,7,9,11H2,1-2H3,(H,23,25)/b10-8+/t12-,13-,16+/m0/s1
InChIKeyBTBILEUVXOVIEK-URYDZKLTSA-N
XLogP4.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide (CID 170718617) is (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide is C[C@@H](/C=C/S(C)(=O)=O)NC(=O)N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccccc1Cl.
What is the InChIKey of (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is BTBILEUVXOVIEK-URYDZKLTSA-N. The full InChI is InChI=1S/C18H22ClF3N2O3S/c1-12(8-10-28(2,26)27)23-17(25)24-9-7-13(18(20,21)22)11-16(24)14-5-3-4-6-15(14)19/h3-6,8,10,12-13,16H,7,9,11H2,1-2H3,(H,23,25)/b10-8+/t12-,13-,16+/m0/s1.
What are the key properties of (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide?
(2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 438.90 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(2-chlorophenyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-4-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 170718617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).