(3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid

C26H27F3N2O4 — CID 162611928

IUPAC(3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@@H](CC(=O)O)N1C(=O)CCC[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C26H27F3N2O4/c1-30(17-19-9-5-10-20(15-19)26(27,28)29)25(35)22(16-24(33)34)31-21(11-6-12-23(31)32)14-13-18-7-3-2-4-8-18/h2-5,7-10,13-15,21-22H,6,11-12,16-17H2,1H3,(H,33,34)/b14-13+/t21-,22+/m0/s1
InChIKeyUTBWIFIQSJBDGZ-KMWGMXNCSA-N
MW488.51 g/mol
LogP4.60
Rot. Bonds8

About (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid

(3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid (PubChem CID 162611928) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid
PubChem CID162611928
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name(3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@@H](CC(=O)O)N1C(=O)CCC[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C26H27F3N2O4/c1-30(17-19-9-5-10-20(15-19)26(27,28)29)25(35)22(16-24(33)34)31-21(11-6-12-23(31)32)14-13-18-7-3-2-4-8-18/h2-5,7-10,13-15,21-22H,6,11-12,16-17H2,1H3,(H,33,34)/b14-13+/t21-,22+/m0/s1
InChIKeyUTBWIFIQSJBDGZ-KMWGMXNCSA-N
XLogP4.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid with MolForge

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Related Compounds

(2R)-N-methyl-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 146122046
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790
2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 72940877
(3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 175060066
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 43028147
1-methyl-3-(2-oxopyrrolidin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 122569454
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530
N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 87006809
1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 67902362
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(diaminomethylideneamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;2-[4-(diaminomethylideneamino)piperidin-1-yl]-N-methyl-2-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide;fluoroform
CID 162041873
(E)-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]prop-2-enamide
CID 6445083
(2R)-2-[(2R,3S)-2-ethenyl-3-[(4S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-oxo-1,3-oxazolidin-3-yl]-4-oxoazetidin-1-yl]-N-methyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 155088446

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid?
The IUPAC name of (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid (CID 162611928) is (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid is CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@@H](CC(=O)O)N1C(=O)CCC[C@H]1/C=C/c1ccccc1.
What is the InChIKey of (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid?
The InChIKey is UTBWIFIQSJBDGZ-KMWGMXNCSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-30(17-19-9-5-10-20(15-19)26(27,28)29)25(35)22(16-24(33)34)31-21(11-6-12-23(31)32)14-13-18-7-3-2-4-8-18/h2-5,7-10,13-15,21-22H,6,11-12,16-17H2,1H3,(H,33,34)/b14-13+/t21-,22+/m0/s1.
What are the key properties of (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid?
(3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid has a molecular weight of 488.51 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(6S)-2-oxo-6-[(E)-2-phenylethenyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 162611928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).