2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide

C33H32F3N5O3 — CID 71234468

IUPAC2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C33H32F3N5O3/c1-21-5-2-3-8-28(21)40-13-15-41(16-14-40)29-12-11-24(30(42)37-19-22-6-4-7-25(17-22)33(34,35)36)18-26(29)38-31(43)27-20-44-32(39-27)23-9-10-23/h2-8,11-12,17-18,20,23H,9-10,13-16,19H2,1H3,(H,37,42)(H,38,43)
InChIKeyVGVGICQNNUMECJ-UHFFFAOYSA-N
MW603.65 g/mol
LogP6.39
Rot. Bonds8

About 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 71234468) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.65 g/mol. Its IUPAC name is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID71234468
Molecular FormulaC33H32F3N5O3
Molecular Weight603.65 g/mol
Exact Mass603.25
IUPAC Name2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C33H32F3N5O3/c1-21-5-2-3-8-28(21)40-13-15-41(16-14-40)29-12-11-24(30(42)37-19-22-6-4-7-25(17-22)33(34,35)36)18-26(29)38-31(43)27-20-44-32(39-27)23-9-10-23/h2-8,11-12,17-18,20,23H,9-10,13-16,19H2,1H3,(H,37,42)(H,38,43)
InChIKeyVGVGICQNNUMECJ-UHFFFAOYSA-N
XLogP6.39
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide (CID 71234468) is 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is VGVGICQNNUMECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-21-5-2-3-8-28(21)40-13-15-41(16-14-40)29-12-11-24(30(42)37-19-22-6-4-7-25(17-22)33(34,35)36)18-26(29)38-31(43)27-20-44-32(39-27)23-9-10-23/h2-8,11-12,17-18,20,23H,9-10,13-16,19H2,1H3,(H,37,42)(H,38,43).
What are the key properties of 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 603.65 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71234468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).