(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C29H31F3N4O4 — CID 59108546

IUPAC(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C1OC(CN2CCN(Cc3ccc(-c4ccccn4)o3)C[C@H]2C(=O)NCC(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)19-34-27(37)25-18-35(16-22-9-10-26(39-22)24-8-4-5-11-33-24)12-13-36(25)17-23-15-21(28(38)40-23)14-20-6-2-1-3-7-20/h1-11,21,23,25H,12-19H2,(H,34,37)/t21-,23?,25+/m1/s1
InChIKeyDTGSFGFKOUMPPI-KYPFDINASA-N
MW556.59 g/mol
LogP3.68
Rot. Bonds9

About (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108546) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59108546
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C1OC(CN2CCN(Cc3ccc(-c4ccccn4)o3)C[C@H]2C(=O)NCC(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C29H31F3N4O4/c30-29(31,32)19-34-27(37)25-18-35(16-22-9-10-26(39-22)24-8-4-5-11-33-24)12-13-36(25)17-23-15-21(28(38)40-23)14-20-6-2-1-3-7-20/h1-11,21,23,25H,12-19H2,(H,34,37)/t21-,23?,25+/m1/s1
InChIKeyDTGSFGFKOUMPPI-KYPFDINASA-N
XLogP3.68
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(pyridin-3-ylmethyl)butyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 9940105
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}butyl]-4-{[5-(pyridin-2-yl)furan-2-yl]methyl}-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10122981
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}butyl]-4-{[5-(pyridin-2-yl)-1,3-oxazol-2-yl]methyl}-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10146906
(2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(pyridin-4-ylmethyl)butyl]-4-[(5-phenylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 10212348
Furan-2-carboxamide deriv., 25
CID 44236908
2-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 57948490
Methyl 6-((1-(4-(3,5-dichloroisonicotinamido)butan-2-yl)piperidin-4-yl)(4-(trifluoromethyl)phenyl)methoxy)picolinate
CID 11204472
3-(6-Furan-2-yl-pyridin-3-yl)-2-{[1-(2-mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-propionic acid
CID 44334329
(S)-N-(3-(5-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethylcarbamoyl)furan-2-yl)benzyl)-6-(trifluoromethyl)picolinamide
CID 46207292
Methyl 4-[5-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]pyridin-2-yl]piperidine-1-carboxylate
CID 52936842
N-[3-[(5-carbamoyl-3-pyridinyl)oxymethyl]phenyl]-6-(furan-2-yl)pyridine-3-carboxamide
CID 124155906
CID 126713868
CID 126713868

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108546) is (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C1OC(CN2CCN(Cc3ccc(-c4ccccn4)o3)C[C@H]2C(=O)NCC(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is DTGSFGFKOUMPPI-KYPFDINASA-N. The full InChI is InChI=1S/C29H31F3N4O4/c30-29(31,32)19-34-27(37)25-18-35(16-22-9-10-26(39-22)24-8-4-5-11-33-24)12-13-36(25)17-23-15-21(28(38)40-23)14-20-6-2-1-3-7-20/h1-11,21,23,25H,12-19H2,(H,34,37)/t21-,23?,25+/m1/s1.
What are the key properties of (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyridin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).