(4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide

C19H24ClF4N5O2 — CID 163778139

IUPAC(4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESC[C@H]1CC(C(NC(=O)[C@@H]2CNC(=O)N2)c2ccc(F)c(Cl)c2)C[C@@H](N)N1CC(F)(F)F
InChIInChI=1S/C19H24ClF4N5O2/c1-9-4-11(6-15(25)29(9)8-19(22,23)24)16(10-2-3-13(21)12(20)5-10)28-17(30)14-7-26-18(31)27-14/h2-3,5,9,11,14-16H,4,6-8,25H2,1H3,(H,28,30)(H2,26,27,31)/t9-,11?,14-,15-,16?/m0/s1
InChIKeyMMGSJJNTWVSBOM-QPLRMUFNSA-N
MW465.88 g/mol
LogP2.27
Rot. Bonds5

About (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 163778139) has the molecular formula C19H24ClF4N5O2 and a molecular weight of 465.88 g/mol. Its IUPAC name is (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID163778139
Molecular FormulaC19H24ClF4N5O2
Molecular Weight465.88 g/mol
Exact Mass465.16
IUPAC Name(4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESC[C@H]1CC(C(NC(=O)[C@@H]2CNC(=O)N2)c2ccc(F)c(Cl)c2)C[C@@H](N)N1CC(F)(F)F
InChIInChI=1S/C19H24ClF4N5O2/c1-9-4-11(6-15(25)29(9)8-19(22,23)24)16(10-2-3-13(21)12(20)5-10)28-17(30)14-7-26-18(31)27-14/h2-3,5,9,11,14-16H,4,6-8,25H2,1H3,(H,28,30)(H2,26,27,31)/t9-,11?,14-,15-,16?/m0/s1
InChIKeyMMGSJJNTWVSBOM-QPLRMUFNSA-N
XLogP2.27
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (CID 163778139) is (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is C[C@H]1CC(C(NC(=O)[C@@H]2CNC(=O)N2)c2ccc(F)c(Cl)c2)C[C@@H](N)N1CC(F)(F)F.
What is the InChIKey of (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is MMGSJJNTWVSBOM-QPLRMUFNSA-N. The full InChI is InChI=1S/C19H24ClF4N5O2/c1-9-4-11(6-15(25)29(9)8-19(22,23)24)16(10-2-3-13(21)12(20)5-10)28-17(30)14-7-26-18(31)27-14/h2-3,5,9,11,14-16H,4,6-8,25H2,1H3,(H,28,30)(H2,26,27,31)/t9-,11?,14-,15-,16?/m0/s1.
What are the key properties of (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 465.88 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 163778139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).