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

C28H30F3N5O4 — CID 59108749

IUPAC(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C1OC(CN2CCN(Cc3ccc(-c4cncnc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C28H30F3N5O4/c29-28(30,31)17-34-26(37)24-16-35(14-22-6-7-25(39-22)21-12-32-18-33-13-21)8-9-36(24)15-23-11-20(27(38)40-23)10-19-4-2-1-3-5-19/h1-7,12-13,18,20,23-24H,8-11,14-17H2,(H,34,37)/t20-,23?,24+/m1/s1
InChIKeyMHQFYFGXSKVBKB-MCGLMZNDSA-N
MW557.57 g/mol
LogP3.08
Rot. Bonds9

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

(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108749) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyrimidin-5-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-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59108749
Molecular FormulaC28H30F3N5O4
Molecular Weight557.57 g/mol
Exact Mass557.22
IUPAC Name(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C1OC(CN2CCN(Cc3ccc(-c4cncnc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C28H30F3N5O4/c29-28(30,31)17-34-26(37)24-16-35(14-22-6-7-25(39-22)21-12-32-18-33-13-21)8-9-36(24)15-23-11-20(27(38)40-23)10-19-4-2-1-3-5-19/h1-7,12-13,18,20,23-24H,8-11,14-17H2,(H,34,37)/t20-,23?,24+/m1/s1
InChIKeyMHQFYFGXSKVBKB-MCGLMZNDSA-N
XLogP3.08
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl (3R,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625306
6-(furan-2-yl)-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118719608
3,5-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]furan-2-carboxamide
CID 16067639
(S)-N-(3-(5-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethylcarbamoyl)furan-2-yl)benzyl)-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 46207232
methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625336
methyl (3S,5R)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625516
4-[[2-(Butylamino)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]furan-2-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 117849641
4-[[2-(Butylamino)-5-[5-[(3,3-difluoroazetidin-1-yl)methyl]furan-2-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 117849646
4-[[2-(Butylamino)-5-[5-(morpholin-4-ylmethyl)furan-2-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 117849640
2-(ethylamino)-N-[2-furyl(phenyl)methyl]-5-pyrimidinecarboxamide
CID 72924169
(3aR,6R,7aR)-4-(5-fluoropyrimidin-2-yl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 98810507
2-(ethylamino)-N-(2-furylmethyl)-N-(2-phenylethyl)-5-pyrimidinecarboxamide
CID 72842683

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyrimidin-5-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-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108749) is (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C1OC(CN2CCN(Cc3ccc(-c4cncnc4)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-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is MHQFYFGXSKVBKB-MCGLMZNDSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c29-28(30,31)17-34-26(37)24-16-35(14-22-6-7-25(39-22)21-12-32-18-33-13-21)8-9-36(24)15-23-11-20(27(38)40-23)10-19-4-2-1-3-5-19/h1-7,12-13,18,20,23-24H,8-11,14-17H2,(H,34,37)/t20-,23?,24+/m1/s1.
What are the key properties of (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 557.57 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-4-[(5-pyrimidin-5-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).