(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

C33H35F4N5O5 — CID 59108702

IUPAC(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
SMILESCc1cncc2cc(C[C@@H]3C[C@@H](CN4CCN(C(C)(C)c5ncc(-c6ccc(F)cc6)o5)C[C@H]4C(=O)NCC(F)(F)F)OC3=O)oc12
InChIInChI=1S/C33H35F4N5O5/c1-19-13-38-14-22-12-24(45-28(19)22)10-21-11-25(46-30(21)44)16-41-8-9-42(17-26(41)29(43)40-18-33(35,36)37)32(2,3)31-39-15-27(47-31)20-4-6-23(34)7-5-20/h4-7,12-15,21,25-26H,8-11,16-18H2,1-3H3,(H,40,43)/t21-,25+,26+/m1/s1
InChIKeyPKVBENGFRHTLQF-NYMACZPPSA-N
MW657.67 g/mol
LogP5.00
Rot. Bonds9

About (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

(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 (PubChem CID 59108702) has the molecular formula C33H35F4N5O5 and a molecular weight of 657.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59108702
Molecular FormulaC33H35F4N5O5
Molecular Weight657.67 g/mol
Exact Mass657.26
IUPAC Name(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
SMILESCc1cncc2cc(C[C@@H]3C[C@@H](CN4CCN(C(C)(C)c5ncc(-c6ccc(F)cc6)o5)C[C@H]4C(=O)NCC(F)(F)F)OC3=O)oc12
InChIInChI=1S/C33H35F4N5O5/c1-19-13-38-14-22-12-24(45-28(19)22)10-21-11-25(46-30(21)44)16-41-8-9-42(17-26(41)29(43)40-18-33(35,36)37)32(2,3)31-39-15-27(47-31)20-4-6-23(34)7-5-20/h4-7,12-15,21,25-26H,8-11,16-18H2,1-3H3,(H,40,43)/t21-,25+,26+/m1/s1
InChIKeyPKVBENGFRHTLQF-NYMACZPPSA-N
XLogP5.00
TPSA113.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 55.00
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-[(7-methylfuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-pentyl]-4-[1-[5-(5-methoxy-3-pyridyl)oxazol-2-yl]-1-methyl-ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 3012105
(2S)-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxychroman-4-yl]amino]-5-oxo-4-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-4-[1-[5-(5-methoxy-3-pyridyl)oxazol-2-yl]-1-methyl-ethyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 3012106
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}butyl]-4-{2-[5-(5-methoxypyridin-3-yl)-1,3-oxazol-2-yl]propan-2-yl}-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 12108566
2-{3-tert-Butylcarbamoyl-4-[2-hydroxy-4-(2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-pentyl]-piperazin-1-ylmethyl}-furo[2,3-b]pyridine-5-carboxylic acid ethyl ester
CID 44342412
(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
ethyl 2-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]furo[2,3-b]pyridine-5-carboxylate
CID 5482000
methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[3,2-b]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626240
(2S)-1-[(2S,4R)-5-[(3aS,9bS)-2,2-dimethyl-4,9b-dihydro-3aH-chromeno[4,3-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-4-[2-[5-(5-methoxypyridin-3-yl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 12108565
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethoxy)pyridin-3-yl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 20598960
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-[5-(difluoromethyl)pyridin-3-yl]-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 20598961
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-2,3,4,5-tetrahydro-1-benzofuran-4-yl]amino]-5-oxopentyl]-N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
CID 20598963
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[5-(5-methylpyridin-3-yl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 20598968

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-[(7-methylfuro[3,2-c]pyridin-2-yl)methyl]-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-[(7-methylfuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59108702) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cncc2cc(C[C@@H]3C[C@@H](CN4CCN(C(C)(C)c5ncc(-c6ccc(F)cc6)o5)C[C@H]4C(=O)NCC(F)(F)F)OC3=O)oc12.
What is the InChIKey of (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?
The InChIKey is PKVBENGFRHTLQF-NYMACZPPSA-N. The full InChI is InChI=1S/C33H35F4N5O5/c1-19-13-38-14-22-12-24(45-28(19)22)10-21-11-25(46-30(21)44)16-41-8-9-42(17-26(41)29(43)40-18-33(35,36)37)32(2,3)31-39-15-27(47-31)20-4-6-23(34)7-5-20/h4-7,12-15,21,25-26H,8-11,16-18H2,1-3H3,(H,40,43)/t21-,25+,26+/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-[(7-methylfuro[3,2-c]pyridin-2-yl)methyl]-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-[(7-methylfuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 657.67 g/mol, XLogP of 5.00, 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-[(7-methylfuro[3,2-c]pyridin-2-yl)methyl]-5-oxooxolan-2-yl]methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59108702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).