(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C32H33F4N5O5 — CID 59108645

IUPAC(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4ccncc4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C32H33F4N5O5/c1-31(2,30-38-15-27(46-30)19-3-5-22(33)6-4-19)41-10-9-40(25(17-41)28(42)39-18-32(34,35)36)16-24-13-21(29(43)45-24)12-23-11-20-7-8-37-14-26(20)44-23/h3-8,11,14-15,21,24-25H,9-10,12-13,16-18H2,1-2H3,(H,39,42)/t21-,24+,25+/m1/s1
InChIKeyCKMUGAZTZLBFNY-ZODMCCGTSA-N
MW643.64 g/mol
LogP4.70
Rot. Bonds9

About (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59108645) has the molecular formula C32H33F4N5O5 and a molecular weight of 643.64 g/mol. Its IUPAC name is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID59108645
Molecular FormulaC32H33F4N5O5
Molecular Weight643.64 g/mol
Exact Mass643.24
IUPAC Name(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4ccncc4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C32H33F4N5O5/c1-31(2,30-38-15-27(46-30)19-3-5-22(33)6-4-19)41-10-9-40(25(17-41)28(42)39-18-32(34,35)36)16-24-13-21(29(43)45-24)12-23-11-20-7-8-37-14-26(20)44-23/h3-8,11,14-15,21,24-25H,9-10,12-13,16-18H2,1-2H3,(H,39,42)/t21-,24+,25+/m1/s1
InChIKeyCKMUGAZTZLBFNY-ZODMCCGTSA-N
XLogP4.70
TPSA113.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

(2S)-4-[1-[5-(4-chlorophenyl)oxazol-2-yl]-1-methyl-ethyl]-1-[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-5-oxo-pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 15955613
(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxyoxan-4-yl]amino]-5-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[2-[5-(5-methoxy-3-pyridinyl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 44394190
(alphaS,gammaS,2S)-4-[1-[5-(4-fluorophenyl)-2-oxazolyl]-1-methylethyl]-N-[(3S,4S)-3,4-dihydro-3-hydroxy-2H-1-benzopyran-4-yl]-alpha-(furo[2,3-c]pyridin-2-ylmethyl)-gamma-hydroxy-2-[[(2,2,2-trifluoroethyl)amino]carbonyl]-1-piperazinepentanamide
CID 20598987
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[2,3-c]pyridin-3-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 20598988
(2S)-1-[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 20598989
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-iodofuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108517
(2S)-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-4-[2-(5-phenyl-1,3-oxazol-2-yl)propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108579
(2S)-N-(2,2,2-Trifluoroethyl)-1-[[(2S)-4beta-benzyl-5-oxotetrahydrofuran-2alpha-yl]methyl]-4-[1-methyl-1-[5-(4-pyridinyl)-2-furanyl]ethyl]piperazine-2alpha-carboxamide
CID 59108582
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[3,2-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108589
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[3,2-c]pyridin-2-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108668
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-[(7-methylfuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108702
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-4-(furo[3,2-c]pyridin-2-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108705

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108645) is (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@@H]2C[C@@H](Cc3cc4ccncc4o3)C(=O)O2)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is CKMUGAZTZLBFNY-ZODMCCGTSA-N. The full InChI is InChI=1S/C32H33F4N5O5/c1-31(2,30-38-15-27(46-30)19-3-5-22(33)6-4-19)41-10-9-40(25(17-41)28(42)39-18-32(34,35)36)16-24-13-21(29(43)45-24)12-23-11-20-7-8-37-14-26(20)44-23/h3-8,11,14-15,21,24-25H,9-10,12-13,16-18H2,1-2H3,(H,39,42)/t21-,24+,25+/m1/s1.
What are the key properties of (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 643.64 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).