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

C19H25ClF2N2OS — CID 170718722

IUPAC2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide
SMILESCS/C=C/C(C)NC(=O)N1CCC(C(C)(F)F)CC1c1ccccc1Cl
InChIInChI=1S/C19H25ClF2N2OS/c1-13(9-11-26-3)23-18(25)24-10-8-14(19(2,21)22)12-17(24)15-6-4-5-7-16(15)20/h4-7,9,11,13-14,17H,8,10,12H2,1-3H3,(H,23,25)/b11-9+
InChIKeyKHGVYECWCIDDPQ-PKNBQFBNSA-N
MW402.94 g/mol
LogP5.72
Rot. Bonds5

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

2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide (PubChem CID 170718722) has the molecular formula C19H25ClF2N2OS and a molecular weight of 402.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide
PubChem CID170718722
Molecular FormulaC19H25ClF2N2OS
Molecular Weight402.94 g/mol
Exact Mass402.13
IUPAC Name2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide
SMILESCS/C=C/C(C)NC(=O)N1CCC(C(C)(F)F)CC1c1ccccc1Cl
InChIInChI=1S/C19H25ClF2N2OS/c1-13(9-11-26-3)23-18(25)24-10-8-14(19(2,21)22)12-17(24)15-6-4-5-7-16(15)20/h4-7,9,11,13-14,17H,8,10,12H2,1-3H3,(H,23,25)/b11-9+
InChIKeyKHGVYECWCIDDPQ-PKNBQFBNSA-N
XLogP5.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.94
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide (CID 170718722) is 2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide is CS/C=C/C(C)NC(=O)N1CCC(C(C)(F)F)CC1c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide?
The InChIKey is KHGVYECWCIDDPQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H25ClF2N2OS/c1-13(9-11-26-3)23-18(25)24-10-8-14(19(2,21)22)12-17(24)15-6-4-5-7-16(15)20/h4-7,9,11,13-14,17H,8,10,12H2,1-3H3,(H,23,25)/b11-9+.
What are the key properties of 2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide?
2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide has a molecular weight of 402.94 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfanylbut-3-en-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 170718722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).