(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide

C20H22Cl2FN3O — CID 10112215

IUPAC(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2FN3O/c1-13-9-15(23)4-5-16(13)19-11-24-7-8-26(19)20(27)25(2)12-14-3-6-17(21)18(22)10-14/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3/t19-/m1/s1
InChIKeyKBNFWLHSJXFVNS-LJQANCHMSA-N
MW410.32 g/mol
LogP4.64
Rot. Bonds3

About (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide

(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide (PubChem CID 10112215) has the molecular formula C20H22Cl2FN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
PubChem CID10112215
Molecular FormulaC20H22Cl2FN3O
Molecular Weight410.32 g/mol
Exact Mass409.11
IUPAC Name(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2FN3O/c1-13-9-15(23)4-5-16(13)19-11-24-7-8-26(19)20(27)25(2)12-14-3-6-17(21)18(22)10-14/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3/t19-/m1/s1
InChIKeyKBNFWLHSJXFVNS-LJQANCHMSA-N
XLogP4.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide (CID 10112215) is (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide is Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide?
The InChIKey is KBNFWLHSJXFVNS-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O/c1-13-9-15(23)4-5-16(13)19-11-24-7-8-26(19)20(27)25(2)12-14-3-6-17(21)18(22)10-14/h3-6,9-10,19,24H,7-8,11-12H2,1-2H3/t19-/m1/s1.
What are the key properties of (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide?
(2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide has a molecular weight of 410.32 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 10112215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).