3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide

C27H33F3N2O4 — CID 130374045

IUPAC3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide
SMILESCCC(=O)CCC(Cc1ccccc1)NC(=O)C(NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C
InChIInChI=1S/C27H33F3N2O4/c1-4-22(33)14-13-21(15-19-9-6-5-7-10-19)31-26(35)25(18(2)3)32-24(34)17-20-11-8-12-23(16-20)36-27(28,29)30/h5-12,16,18,21,25H,4,13-15,17H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyTVDMVJOXUKIANK-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.76
Rot. Bonds13

About 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide

3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide (PubChem CID 130374045) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide.

Molecular Properties

Compound Name3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide
PubChem CID130374045
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide
SMILESCCC(=O)CCC(Cc1ccccc1)NC(=O)C(NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C
InChIInChI=1S/C27H33F3N2O4/c1-4-22(33)14-13-21(15-19-9-6-5-7-10-19)31-26(35)25(18(2)3)32-24(34)17-20-11-8-12-23(16-20)36-27(28,29)30/h5-12,16,18,21,25H,4,13-15,17H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyTVDMVJOXUKIANK-UHFFFAOYSA-N
XLogP4.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175066846
(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
CID 151502801
(2S)-2-[[(2S,3S)-2-[[(4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 140717989
(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide
CID 86582484
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
3-methyl-2-(3-methylbutanoylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55824930
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 73053973
4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175345501
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate
CID 126714815
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871
2,6-dimethyl-5-[[3-(trifluoromethoxy)phenyl]methyl]octan-3-one
CID 162576875

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide?
The IUPAC name of 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide (CID 130374045) is 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide.
What is the SMILES notation for 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide?
The canonical SMILES for 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide is CCC(=O)CCC(Cc1ccccc1)NC(=O)C(NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C.
What is the InChIKey of 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide?
The InChIKey is TVDMVJOXUKIANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-4-22(33)14-13-21(15-19-9-6-5-7-10-19)31-26(35)25(18(2)3)32-24(34)17-20-11-8-12-23(16-20)36-27(28,29)30/h5-12,16,18,21,25H,4,13-15,17H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide?
3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide has a molecular weight of 506.57 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-oxo-1-phenylheptan-2-yl)-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanamide is sourced from PubChem (CID 130374045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).