N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide

C21H21ClF3N3O3 — CID 139268565

IUPACN-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESC[C@](CO)(NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H21ClF3N3O3/c1-20(11-29,14-8-7-13(9-15(14)22)21(23,24)25)28-19(31)16-10-17(30)27-18(26-16)12-5-3-2-4-6-12/h2-9,16,18,26,29H,10-11H2,1H3,(H,27,30)(H,28,31)/t16?,18?,20-/m1/s1
InChIKeyFXALUFPZKZPETM-OUNSHVDWSA-N
MW455.86 g/mol
LogP2.86
Rot. Bonds5

About N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide

N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (PubChem CID 139268565) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
PubChem CID139268565
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC NameN-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESC[C@](CO)(NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H21ClF3N3O3/c1-20(11-29,14-8-7-13(9-15(14)22)21(23,24)25)28-19(31)16-10-17(30)27-18(26-16)12-5-3-2-4-6-12/h2-9,16,18,26,29H,10-11H2,1H3,(H,27,30)(H,28,31)/t16?,18?,20-/m1/s1
InChIKeyFXALUFPZKZPETM-OUNSHVDWSA-N
XLogP2.86
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (CID 139268565) is N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is C[C@](CO)(NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The InChIKey is FXALUFPZKZPETM-OUNSHVDWSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c1-20(11-29,14-8-7-13(9-15(14)22)21(23,24)25)28-19(31)16-10-17(30)27-18(26-16)12-5-3-2-4-6-12/h2-9,16,18,26,29H,10-11H2,1H3,(H,27,30)(H,28,31)/t16?,18?,20-/m1/s1.
What are the key properties of N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide has a molecular weight of 455.86 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).