(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide

C29H30F3N3O2 — CID 92999639

IUPAC(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1cc(C)ccc1N1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1ccccc1
InChIInChI=1S/C29H30F3N3O2/c1-3-24(22-10-5-4-6-11-22)27(36)33-25-17-20(2)13-14-26(25)35-16-8-15-34(28(35)37)19-21-9-7-12-23(18-21)29(30,31)32/h4-7,9-14,17-18,24H,3,8,15-16,19H2,1-2H3,(H,33,36)
InChIKeyYKJNTQVIJXLKCA-UHFFFAOYSA-N
MW509.57 g/mol
LogP6.98
Rot. Bonds7

About (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide

(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide (PubChem CID 92999639) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
PubChem CID92999639
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1cc(C)ccc1N1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1ccccc1
InChIInChI=1S/C29H30F3N3O2/c1-3-24(22-10-5-4-6-11-22)27(36)33-25-17-20(2)13-14-26(25)35-16-8-15-34(28(35)37)19-21-9-7-12-23(18-21)29(30,31)32/h4-7,9-14,17-18,24H,3,8,15-16,19H2,1-2H3,(H,33,36)
InChIKeyYKJNTQVIJXLKCA-UHFFFAOYSA-N
XLogP6.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]cyclopropanecarboxamide
CID 42868918
N-[2-[3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
CID 46070683
4-methyl-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-nitrobenzamide
CID 46070396
N-[2-[3-[(2,6-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-(trifluoromethyl)benzamide
CID 42868873
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 46070249
N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-phenylacetamide
CID 46070542
N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 42868626
1-benzyl-3-[5-methyl-2-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea
CID 46070798
1-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-3-prop-2-enylurea
CID 46070834
N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-phenylacetamide
CID 46070481
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]cyclopentanecarboxamide
CID 46070254
3-fluoro-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070442

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide (CID 92999639) is (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide is CCC(C(=O)Nc1cc(C)ccc1N1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1ccccc1.
What is the InChIKey of (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
The InChIKey is YKJNTQVIJXLKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-3-24(22-10-5-4-6-11-22)27(36)33-25-17-20(2)13-14-26(25)35-16-8-15-34(28(35)37)19-21-9-7-12-23(18-21)29(30,31)32/h4-7,9-14,17-18,24H,3,8,15-16,19H2,1-2H3,(H,33,36).
What are the key properties of (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide has a molecular weight of 509.57 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 92999639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).