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

C19H25ClF2N2O3S — CID 170718462

IUPAC(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)N1CC[C@@H](C(C)(F)F)C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H25ClF2N2O3S/c1-13(8-10-28(3,26)27)23-18(25)24-9-7-15(19(2,21)22)12-17(24)14-5-4-6-16(20)11-14/h4-6,8,10-11,13,15,17H,7,9,12H2,1-3H3,(H,23,25)/b10-8+/t13-,15+,17-/m0/s1
InChIKeyGYTLUDAETWPPKT-JUJMTQSVSA-N
MW434.94 g/mol
LogP4.40
Rot. Bonds5

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

(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide (PubChem CID 170718462) has the molecular formula C19H25ClF2N2O3S and a molecular weight of 434.94 g/mol. Its IUPAC name is (2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
PubChem CID170718462
Molecular FormulaC19H25ClF2N2O3S
Molecular Weight434.94 g/mol
Exact Mass434.12
IUPAC Name(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)N1CC[C@@H](C(C)(F)F)C[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H25ClF2N2O3S/c1-13(8-10-28(3,26)27)23-18(25)24-9-7-15(19(2,21)22)12-17(24)14-5-4-6-16(20)11-14/h4-6,8,10-11,13,15,17H,7,9,12H2,1-3H3,(H,23,25)/b10-8+/t13-,15+,17-/m0/s1
InChIKeyGYTLUDAETWPPKT-JUJMTQSVSA-N
XLogP4.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide?
The IUPAC name of (2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide (CID 170718462) is (2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide is C[C@@H](/C=C/S(C)(=O)=O)NC(=O)N1CC[C@@H](C(C)(F)F)C[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide?
The InChIKey is GYTLUDAETWPPKT-JUJMTQSVSA-N. The full InChI is InChI=1S/C19H25ClF2N2O3S/c1-13(8-10-28(3,26)27)23-18(25)24-9-7-15(19(2,21)22)12-17(24)14-5-4-6-16(20)11-14/h4-6,8,10-11,13,15,17H,7,9,12H2,1-3H3,(H,23,25)/b10-8+/t13-,15+,17-/m0/s1.
What are the key properties of (2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide?
(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide has a molecular weight of 434.94 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 170718462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).