2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

C33H38F3N5O7 — CID 71224797

IUPAC2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)N[C@@H]3CCC[C@@H](O)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H37N5O5.C2HF3O2/c1-19-5-2-3-7-25(19)35-13-15-36(16-14-35)26-12-11-21(29(39)32-22-6-4-8-27(37)28(22)38)17-23(26)33-30(40)24-18-41-31(34-24)20-9-10-20;3-2(4,5)1(6)7/h2-3,5,7,11-12,17-18,20,22,27-28,37-38H,4,6,8-10,13-16H2,1H3,(H,32,39)(H,33,40);(H,6,7)/t22-,27-,28+;/m1./s1
InChIKeyQSBJVTQQROSSBM-OGENWZBQSA-N
MW673.69 g/mol
LogP4.08
Rot. Bonds7

About 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid

2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71224797) has the molecular formula C33H38F3N5O7 and a molecular weight of 673.69 g/mol. Its IUPAC name is 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71224797
Molecular FormulaC33H38F3N5O7
Molecular Weight673.69 g/mol
Exact Mass673.27
IUPAC Name2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)N[C@@H]3CCC[C@@H](O)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H37N5O5.C2HF3O2/c1-19-5-2-3-7-25(19)35-13-15-36(16-14-35)26-12-11-21(29(39)32-22-6-4-8-27(37)28(22)38)17-23(26)33-30(40)24-18-41-31(34-24)20-9-10-20;3-2(4,5)1(6)7/h2-3,5,7,11-12,17-18,20,22,27-28,37-38H,4,6,8-10,13-16H2,1H3,(H,32,39)(H,33,40);(H,6,7)/t22-,27-,28+;/m1./s1
InChIKeyQSBJVTQQROSSBM-OGENWZBQSA-N
XLogP4.08
TPSA168.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.69
LogP ≤ 54.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 71224797) is 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@@H]3CCC[C@@H](O)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QSBJVTQQROSSBM-OGENWZBQSA-N. The full InChI is InChI=1S/C31H37N5O5.C2HF3O2/c1-19-5-2-3-7-25(19)35-13-15-36(16-14-35)26-12-11-21(29(39)32-22-6-4-8-27(37)28(22)38)17-23(26)33-30(40)24-18-41-31(34-24)20-9-10-20;3-2(4,5)1(6)7/h2-3,5,7,11-12,17-18,20,22,27-28,37-38H,4,6,8-10,13-16H2,1H3,(H,32,39)(H,33,40);(H,6,7)/t22-,27-,28+;/m1./s1.
What are the key properties of 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 673.69 g/mol, XLogP of 4.08, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[5-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71224797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).